3-[(Z)-[3-(3-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate

C17H10NO4S2- — CID 54685520

About 3-[(Z)-[3-(3-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate

3-[(Z)-[3-(3-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate (PubChem CID 54685520) has the molecular formula C17H10NO4S2- and a molecular weight of 356.40 g/mol. Its IUPAC name is 3-[(Z)-[3-(3-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate.

Molecular Properties

• Compound Name: 3-[(Z)-[3-(3-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate
• PubChem CID: 54685520
• Molecular Formula: C17H10NO4S2-
• Molecular Weight: 356.40 g/mol
• Exact Mass: 356.01
• IUPAC Name: 3-[(Z)-[3-(3-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate
• SMILES: O=C(O)c1cccc(N2C(=O)/C(=C/c3cccc([O-])c3)SC2=S)c1
• InChI: InChI=1S/C17H11NO4S2/c19-13-6-1-3-10(7-13)8-14-15(20)18(17(23)24-14)12-5-2-4-11(9-12)16(21)22/h1-9,19H,(H,21,22)/p-1/b14-8-
• InChIKey: RGADPTDOEWIUCQ-ZSOIEALJSA-M
• XLogP: 2.86
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.40
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 3-[(Z)-[3-(3-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate?

The IUPAC name of 3-[(Z)-[3-(3-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate (CID 54685520) is 3-[(Z)-[3-(3-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate.

What is the SMILES notation for 3-[(Z)-[3-(3-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate?

The canonical SMILES for 3-[(Z)-[3-(3-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate is O=C(O)c1cccc(N2C(=O)/C(=C/c3cccc([O-])c3)SC2=S)c1.

What is the InChIKey of 3-[(Z)-[3-(3-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate?

The InChIKey is RGADPTDOEWIUCQ-ZSOIEALJSA-M. The full InChI is InChI=1S/C17H11NO4S2/c19-13-6-1-3-10(7-13)8-14-15(20)18(17(23)24-14)12-5-2-4-11(9-12)16(21)22/h1-9,19H,(H,21,22)/p-1/b14-8-.

What are the key properties of 3-[(Z)-[3-(3-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate?

3-[(Z)-[3-(3-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate has a molecular weight of 356.40 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(Z)-[3-(3-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate is sourced from PubChem (CID 54685520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).