3-[[4-[[3-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]-2,4-bis(oxidanylidene)-1,3-thiazolidin-5-ylidene]methyl]-2-chloranyl-6-methoxy-phenoxy]methyl]benzoic acid

Systemtic Name: 3-[[4-[[3-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]-2,4-bis(oxidanylidene)-1,3-thiazolidin-5-ylidene]methyl]-2-chloranyl-6-methoxy-phenoxy]methyl]benzoic acid Openeye Name: 3-[[4-[[3-[2-(azepan-1-yl)-2-oxo-ethyl]-2,4-dioxo-thiazolidin-5-ylidene]methyl]-2-chloro-6-methoxy-phenoxy]methyl]benzoic acid CAS Name: 3-[[4-[[3-[2-(1-azepanyl)-2-oxoethyl]-2,4-dioxo-5-thiazolidinylidene]methyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid IUPAC Name: 3-[[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid Traditional Name: 3-[[4-[[3-[2-(azepan-1-yl)-2-keto-ethyl]-2,4-diketo-thiazolidin-5-ylidene]methyl]-2-chloro-6-methoxy-phenoxy]methyl]benzoic acid Formula: C27H27ClN2O7S MolecularWeight: 559.03048

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=CC(=C1)C=C2C(=O)N(C(=O)S2)CC(=O)N3CCCCCC3)Cl)OCC4=CC=CC(=C4)C(=O)O

Isomeric SMILES

COC1=C(C(=CC(=C1)C=C2C(=O)N(C(=O)S2)CC(=O)N3CCCCCC3)Cl)OCC4=CC=CC(=C4)C(=O)O

InChI

InChI=1S/C27H27ClN2O7S/c1-36-21-13-18(12-20(28)24(21)37-16-17-7-6-8-19(11-17)26(33)34)14-22-25(32)30(27(35)38-22)15-23(31)29-9-4-2-3-5-10-29/h6-8,11-14H,2-5,9-10,15-16H2,1H3,(H,33,34)