3-[(4-methyl-2-oxidanyl-5,6,8,8a-tetrahydrochromen-7-ylidene)carbamothioylamino]benzoic acid

Systemtic Name: 3-[(4-methyl-2-oxidanyl-5,6,8,8a-tetrahydrochromen-7-ylidene)carbamothioylamino]benzoic acid Openeye Name: 3-[(2-hydroxy-4-methyl-5,6,8,8a-tetrahydrochromen-7-ylidene)carbamothioylamino]benzoic acid CAS Name: 3-[[[(2-hydroxy-4-methyl-5,6,8,8a-tetrahydro-1-benzopyran-7-ylidene)amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 3-[(2-hydroxy-4-methyl-5,6,8,8a-tetrahydrochromen-7-ylidene)carbamothioylamino]benzoic acid Traditional Name: 3-[(2-hydroxy-4-methyl-5,6,8,8a-tetrahydrochromen-7-ylidene)thiocarbamoylamino]benzoic acid Formula: C18H18N2O4S MolecularWeight: 358.41152

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C2CCC(=NC(=S)NC3=CC=CC(=C3)C(=O)O)CC2OC(=C1)O

Isomeric SMILES

CC1=C2CCC(=NC(=S)NC3=CC=CC(=C3)C(=O)O)CC2OC(=C1)O

InChI

InChI=1S/C18H18N2O4S/c1-10-7-16(21)24-15-9-13(5-6-14(10)15)20-18(25)19-12-4-2-3-11(8-12)17(22)23/h2-4,7-8,15,21H,5-6,9H2,1H3,(H,19,25)(H,22,23)