4-[4-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid

C18H18Cl2N2O4S2 — CID 16630544

About 4-[4-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid

4-[4-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid (PubChem CID 16630544) has the molecular formula C18H18Cl2N2O4S2 and a molecular weight of 461.39 g/mol. Its IUPAC name is 4-[4-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid
• PubChem CID: 16630544
• Molecular Formula: C18H18Cl2N2O4S2
• Molecular Weight: 461.39 g/mol
• Exact Mass: 460.01
• IUPAC Name: 4-[4-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid
• SMILES: O=C(O)CCCNC(=O)CCCN1C(=O)/C(=C/c2cccc(Cl)c2Cl)SC1=S
• InChI: InChI=1S/C18H18Cl2N2O4S2/c19-12-5-1-4-11(16(12)20)10-13-17(26)22(18(27)28-13)9-3-6-14(23)21-8-2-7-15(24)25/h1,4-5,10H,2-3,6-9H2,(H,21,23)(H,24,25)/b13-10-
• InChIKey: XXYWVLVXLHIQFA-RAXLEYEMSA-N
• XLogP: 3.96
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.39
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[4-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid?

The IUPAC name of 4-[4-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid (CID 16630544) is 4-[4-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid.

What is the SMILES notation for 4-[4-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid?

The canonical SMILES for 4-[4-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid is O=C(O)CCCNC(=O)CCCN1C(=O)/C(=C/c2cccc(Cl)c2Cl)SC1=S.

What is the InChIKey of 4-[4-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid?

The InChIKey is XXYWVLVXLHIQFA-RAXLEYEMSA-N. The full InChI is InChI=1S/C18H18Cl2N2O4S2/c19-12-5-1-4-11(16(12)20)10-13-17(26)22(18(27)28-13)9-3-6-14(23)21-8-2-7-15(24)25/h1,4-5,10H,2-3,6-9H2,(H,21,23)(H,24,25)/b13-10-.

What are the key properties of 4-[4-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid?

4-[4-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid has a molecular weight of 461.39 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid is sourced from PubChem (CID 16630544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).