2-[(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid

C16H14ClNO7S2 — CID 44821262

About 2-[(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid

2-[(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid (PubChem CID 44821262) has the molecular formula C16H14ClNO7S2 and a molecular weight of 431.88 g/mol. Its IUPAC name is 2-[(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
• PubChem CID: 44821262
• Molecular Formula: C16H14ClNO7S2
• Molecular Weight: 431.88 g/mol
• Exact Mass: 430.99
• IUPAC Name: 2-[(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
• SMILES: COc1cc(/C=C2\SC(=S)N(C(CCC(=O)O)C(=O)O)C2=O)cc(Cl)c1O
• InChI: InChI=1S/C16H14ClNO7S2/c1-25-10-5-7(4-8(17)13(10)21)6-11-14(22)18(16(26)27-11)9(15(23)24)2-3-12(19)20/h4-6,9,21H,2-3H2,1H3,(H,19,20)(H,23,24)/b11-6-
• InChIKey: VFVMFDUPUUNMQL-WDZFZDKYSA-N
• XLogP: 2.57
• TPSA: 124.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.88
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
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 2-[(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid?

The IUPAC name of 2-[(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid (CID 44821262) is 2-[(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid.

What is the SMILES notation for 2-[(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid?

The canonical SMILES for 2-[(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid is COc1cc(/C=C2\SC(=S)N(C(CCC(=O)O)C(=O)O)C2=O)cc(Cl)c1O.

What is the InChIKey of 2-[(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid?

The InChIKey is VFVMFDUPUUNMQL-WDZFZDKYSA-N. The full InChI is InChI=1S/C16H14ClNO7S2/c1-25-10-5-7(4-8(17)13(10)21)6-11-14(22)18(16(26)27-11)9(15(23)24)2-3-12(19)20/h4-6,9,21H,2-3H2,1H3,(H,19,20)(H,23,24)/b11-6-.

What are the key properties of 2-[(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid?

2-[(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid has a molecular weight of 431.88 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid is sourced from PubChem (CID 44821262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).