4-[3-[(5Z)-5-[[5-(3-chloro-4-fluorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid

C32H29ClFN3O5S2 — CID 58643855

About 4-[3-[(5Z)-5-[[5-(3-chloro-4-fluorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid

4-[3-[(5Z)-5-[[5-(3-chloro-4-fluorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (PubChem CID 58643855) has the molecular formula C32H29ClFN3O5S2 and a molecular weight of 654.19 g/mol. Its IUPAC name is 4-[3-[(5Z)-5-[[5-(3-chloro-4-fluorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(5Z)-5-[[5-(3-chloro-4-fluorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
• PubChem CID: 58643855
• Molecular Formula: C32H29ClFN3O5S2
• Molecular Weight: 654.19 g/mol
• Exact Mass: 653.12
• IUPAC Name: 4-[3-[(5Z)-5-[[5-(3-chloro-4-fluorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
• SMILES: O=C(CCN1C(=O)/C(=C/c2cc(-c3ccc(F)c(Cl)c3)ccc2OCCN2CCCC2)SC1=S)Nc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C32H29ClFN3O5S2/c33-25-18-22(5-9-26(25)34)21-6-10-27(42-16-15-36-12-1-2-13-36)23(17-21)19-28-30(39)37(32(43)44-28)14-11-29(38)35-24-7-3-20(4-8-24)31(40)41/h3-10,17-19H,1-2,11-16H2,(H,35,38)(H,40,41)/b28-19-
• InChIKey: CFRSPUYLFUSTNY-USHMODERSA-N
• XLogP: 6.55
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.19
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[3-[(5Z)-5-[[5-(3-chloro-4-fluorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?

The IUPAC name of 4-[3-[(5Z)-5-[[5-(3-chloro-4-fluorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (CID 58643855) is 4-[3-[(5Z)-5-[[5-(3-chloro-4-fluorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.

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

The canonical SMILES for 4-[3-[(5Z)-5-[[5-(3-chloro-4-fluorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is O=C(CCN1C(=O)/C(=C/c2cc(-c3ccc(F)c(Cl)c3)ccc2OCCN2CCCC2)SC1=S)Nc1ccc(C(=O)O)cc1.

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

The InChIKey is CFRSPUYLFUSTNY-USHMODERSA-N. The full InChI is InChI=1S/C32H29ClFN3O5S2/c33-25-18-22(5-9-26(25)34)21-6-10-27(42-16-15-36-12-1-2-13-36)23(17-21)19-28-30(39)37(32(43)44-28)14-11-29(38)35-24-7-3-20(4-8-24)31(40)41/h3-10,17-19H,1-2,11-16H2,(H,35,38)(H,40,41)/b28-19-.

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

4-[3-[(5Z)-5-[[5-(3-chloro-4-fluorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid has a molecular weight of 654.19 g/mol, XLogP of 6.55, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(5Z)-5-[[5-(3-chloro-4-fluorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is sourced from PubChem (CID 58643855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).