2-[4-hydroxy-5-[[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid

C17H12N4O7S2 — CID 135413175

About 2-[4-hydroxy-5-[[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid

2-[4-hydroxy-5-[[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid (PubChem CID 135413175) has the molecular formula C17H12N4O7S2 and a molecular weight of 448.44 g/mol. Its IUPAC name is 2-[4-hydroxy-5-[[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid.

Molecular Properties

• Compound Name: 2-[4-hydroxy-5-[[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
• PubChem CID: 135413175
• Molecular Formula: C17H12N4O7S2
• Molecular Weight: 448.44 g/mol
• Exact Mass: 448.01
• IUPAC Name: 2-[4-hydroxy-5-[[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
• SMILES: O=C(O)CC(C(=O)O)n1c(O)c(C=C2C=NN=C2c2cccc([N+](=O)[O-])c2)sc1=S
• InChI: InChI=1S/C17H12N4O7S2/c22-13(23)6-11(16(25)26)20-15(24)12(30-17(20)29)5-9-7-18-19-14(9)8-2-1-3-10(4-8)21(27)28/h1-5,7,11,24H,6H2,(H,22,23)(H,25,26)
• InChIKey: ADQFFUHHSBWOGC-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 167.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.44
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-5-[[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid?

The IUPAC name of 2-[4-hydroxy-5-[[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid (CID 135413175) is 2-[4-hydroxy-5-[[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid.

What is the SMILES notation for 2-[4-hydroxy-5-[[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid?

The canonical SMILES for 2-[4-hydroxy-5-[[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid is O=C(O)CC(C(=O)O)n1c(O)c(C=C2C=NN=C2c2cccc([N+](=O)[O-])c2)sc1=S.

What is the InChIKey of 2-[4-hydroxy-5-[[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid?

The InChIKey is ADQFFUHHSBWOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O7S2/c22-13(23)6-11(16(25)26)20-15(24)12(30-17(20)29)5-9-7-18-19-14(9)8-2-1-3-10(4-8)21(27)28/h1-5,7,11,24H,6H2,(H,22,23)(H,25,26).

What are the key properties of 2-[4-hydroxy-5-[[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid?

2-[4-hydroxy-5-[[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid has a molecular weight of 448.44 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-hydroxy-5-[[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid is sourced from PubChem (CID 135413175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).