3-[[4-[[[4,6-bis(chloranyl)-1,3-benzothiazol-2-yl]carbamoylamino]-[4-(cyclohexen-1-yl)phenyl]methyl]phenyl]carbonylamino]propanoic acid

Systemtic Name: 3-[[4-[[[4,6-bis(chloranyl)-1,3-benzothiazol-2-yl]carbamoylamino]-[4-(cyclohexen-1-yl)phenyl]methyl]phenyl]carbonylamino]propanoic acid Openeye Name: 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]benzoyl]amino]propanoic acid CAS Name: 3-[[[4-[[4-(1-cyclohexenyl)phenyl]-[[[(4,6-dichloro-1,3-benzothiazol-2-yl)amino]-oxomethyl]amino]methyl]phenyl]-oxomethyl]amino]propanoic acid IUPAC Name: 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]benzoyl]amino]propanoic acid Traditional Name: 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]benzoyl]amino]propionic acid Formula: C31H28Cl2N4O4S MolecularWeight: 623.54942

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(=CC1)C2=CC=C(C=C2)C(C3=CC=C(C=C3)C(=O)NCCC(=O)O)NC(=O)NC4=NC5=C(C=C(C=C5S4)Cl)Cl

Isomeric SMILES

C1CCC(=CC1)C2=CC=C(C=C2)C(C3=CC=C(C=C3)C(=O)NCCC(=O)O)NC(=O)NC4=NC5=C(C=C(C=C5S4)Cl)Cl

InChI

InChI=1S/C31H28Cl2N4O4S/c32-23-16-24(33)28-25(17-23)42-31(36-28)37-30(41)35-27(20-8-6-19(7-9-20)18-4-2-1-3-5-18)21-10-12-22(13-11-21)29(40)34-15-14-26(38)39/h4,6-13,16-17,27H,1-3,5,14-15H2,(H,34,40)(H,38,39)(H2,35,36,37,41)