3-[[4-[[[5,7-bis(chloranyl)-1,3-benzothiazol-2-yl]carbamoyl-[4-(cyclohexen-1-yl)phenyl]amino]methyl]phenyl]carbonylamino]propanoic acid

Systemtic Name: 3-[[4-[[[5,7-bis(chloranyl)-1,3-benzothiazol-2-yl]carbamoyl-[4-(cyclohexen-1-yl)phenyl]amino]methyl]phenyl]carbonylamino]propanoic acid Openeye Name: 3-[[4-[[4-(cyclohexen-1-yl)-N-[(5,7-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid CAS Name: 3-[[[4-[[4-(1-cyclohexenyl)-N-[[(5,7-dichloro-1,3-benzothiazol-2-yl)amino]-oxomethyl]anilino]methyl]phenyl]-oxomethyl]amino]propanoic acid IUPAC Name: 3-[[4-[[4-(cyclohexen-1-yl)-N-[(5,7-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid Traditional Name: 3-[[4-[[4-(cyclohexen-1-yl)-N-[(5,7-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]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)N(CC3=CC=C(C=C3)C(=O)NCCC(=O)O)C(=O)NC4=NC5=CC(=CC(=C5S4)Cl)Cl

Isomeric SMILES

C1CCC(=CC1)C2=CC=C(C=C2)N(CC3=CC=C(C=C3)C(=O)NCCC(=O)O)C(=O)NC4=NC5=CC(=CC(=C5S4)Cl)Cl

InChI

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