4-[2-[(5Z)-5-[[3-(3-chloro-5-methoxyphenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid

C32H31ClN2O6S2 — CID 58642198

About 4-[2-[(5Z)-5-[[3-(3-chloro-5-methoxyphenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid

4-[2-[(5Z)-5-[[3-(3-chloro-5-methoxyphenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid (PubChem CID 58642198) has the molecular formula C32H31ClN2O6S2 and a molecular weight of 639.20 g/mol. Its IUPAC name is 4-[2-[(5Z)-5-[[3-(3-chloro-5-methoxyphenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[(5Z)-5-[[3-(3-chloro-5-methoxyphenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid
• PubChem CID: 58642198
• Molecular Formula: C32H31ClN2O6S2
• Molecular Weight: 639.20 g/mol
• Exact Mass: 638.13
• IUPAC Name: 4-[2-[(5Z)-5-[[3-(3-chloro-5-methoxyphenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid
• SMILES: COc1cc(Cl)cc(-c2cc(/C=C3\SC(=S)N(CCc4ccc(C(=O)O)cc4)C3=O)ccc2OCCN2CCOCC2)c1
• InChI: InChI=1S/C32H31ClN2O6S2/c1-39-26-19-24(18-25(33)20-26)27-16-22(4-7-28(27)41-15-12-34-10-13-40-14-11-34)17-29-30(36)35(32(42)43-29)9-8-21-2-5-23(6-3-21)31(37)38/h2-7,16-20H,8-15H2,1H3,(H,37,38)/b29-17-
• InChIKey: KASJEPKGZWKHEF-RHANQZHGSA-N
• XLogP: 5.87
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.20
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5Z)-5-[[3-(3-chloro-5-methoxyphenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid?

The IUPAC name of 4-[2-[(5Z)-5-[[3-(3-chloro-5-methoxyphenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid (CID 58642198) is 4-[2-[(5Z)-5-[[3-(3-chloro-5-methoxyphenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid.

What is the SMILES notation for 4-[2-[(5Z)-5-[[3-(3-chloro-5-methoxyphenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid?

The canonical SMILES for 4-[2-[(5Z)-5-[[3-(3-chloro-5-methoxyphenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid is COc1cc(Cl)cc(-c2cc(/C=C3\SC(=S)N(CCc4ccc(C(=O)O)cc4)C3=O)ccc2OCCN2CCOCC2)c1.

What is the InChIKey of 4-[2-[(5Z)-5-[[3-(3-chloro-5-methoxyphenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid?

The InChIKey is KASJEPKGZWKHEF-RHANQZHGSA-N. The full InChI is InChI=1S/C32H31ClN2O6S2/c1-39-26-19-24(18-25(33)20-26)27-16-22(4-7-28(27)41-15-12-34-10-13-40-14-11-34)17-29-30(36)35(32(42)43-29)9-8-21-2-5-23(6-3-21)31(37)38/h2-7,16-20H,8-15H2,1H3,(H,37,38)/b29-17-.

What are the key properties of 4-[2-[(5Z)-5-[[3-(3-chloro-5-methoxyphenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid?

4-[2-[(5Z)-5-[[3-(3-chloro-5-methoxyphenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid has a molecular weight of 639.20 g/mol, XLogP of 5.87, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(5Z)-5-[[3-(3-chloro-5-methoxyphenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid is sourced from PubChem (CID 58642198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).