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

C31H28Cl2N2O4S2 — CID 58642494

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

4-[2-[(5Z)-5-[[5-(3,5-dichlorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid (PubChem CID 58642494) has the molecular formula C31H28Cl2N2O4S2 and a molecular weight of 627.62 g/mol. Its IUPAC name is 4-[2-[(5Z)-5-[[5-(3,5-dichlorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[(5Z)-5-[[5-(3,5-dichlorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid
• PubChem CID: 58642494
• Molecular Formula: C31H28Cl2N2O4S2
• Molecular Weight: 627.62 g/mol
• Exact Mass: 626.09
• IUPAC Name: 4-[2-[(5Z)-5-[[5-(3,5-dichlorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid
• SMILES: O=C(O)c1ccc(CCN2C(=O)/C(=C/c3cc(-c4cc(Cl)cc(Cl)c4)ccc3OCCN3CCCC3)SC2=S)cc1
• InChI: InChI=1S/C31H28Cl2N2O4S2/c32-25-16-23(17-26(33)19-25)22-7-8-27(39-14-13-34-10-1-2-11-34)24(15-22)18-28-29(36)35(31(40)41-28)12-9-20-3-5-21(6-4-20)30(37)38/h3-8,15-19H,1-2,9-14H2,(H,37,38)/b28-18-
• InChIKey: DRXYXZMXWLVYMP-VEILYXNESA-N
• XLogP: 7.28
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.62
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[5-(3,5-dichlorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid?

The IUPAC name of 4-[2-[(5Z)-5-[[5-(3,5-dichlorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid (CID 58642494) is 4-[2-[(5Z)-5-[[5-(3,5-dichlorophenyl)-2-(2-pyrrolidin-1-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-[[5-(3,5-dichlorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid?

The canonical SMILES for 4-[2-[(5Z)-5-[[5-(3,5-dichlorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid is O=C(O)c1ccc(CCN2C(=O)/C(=C/c3cc(-c4cc(Cl)cc(Cl)c4)ccc3OCCN3CCCC3)SC2=S)cc1.

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

The InChIKey is DRXYXZMXWLVYMP-VEILYXNESA-N. The full InChI is InChI=1S/C31H28Cl2N2O4S2/c32-25-16-23(17-26(33)19-25)22-7-8-27(39-14-13-34-10-1-2-11-34)24(15-22)18-28-29(36)35(31(40)41-28)12-9-20-3-5-21(6-4-20)30(37)38/h3-8,15-19H,1-2,9-14H2,(H,37,38)/b28-18-.

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

4-[2-[(5Z)-5-[[5-(3,5-dichlorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid has a molecular weight of 627.62 g/mol, XLogP of 7.28, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(5Z)-5-[[5-(3,5-dichlorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid is sourced from PubChem (CID 58642494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).