(2S)-2-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid

C12H10N2O5S2 — CID 7657196

About (2S)-2-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid

(2S)-2-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid (PubChem CID 7657196) has the molecular formula C12H10N2O5S2 and a molecular weight of 326.36 g/mol. Its IUPAC name is (2S)-2-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
• PubChem CID: 7657196
• Molecular Formula: C12H10N2O5S2
• Molecular Weight: 326.36 g/mol
• Exact Mass: 326.00
• IUPAC Name: (2S)-2-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
• SMILES: O=C(O)C[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc[nH]2)SC1=S
• InChI: InChI=1S/C12H10N2O5S2/c15-9(16)5-7(11(18)19)14-10(17)8(21-12(14)20)4-6-2-1-3-13-6/h1-4,7,13H,5H2,(H,15,16)(H,18,19)/b8-4-/t7-/m0/s1
• InChIKey: FPTNLNSNSQCOCA-OJKBXMANSA-N
• XLogP: 1.14
• TPSA: 110.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.36
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	3
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 (2S)-2-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid?

The IUPAC name of (2S)-2-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid (CID 7657196) is (2S)-2-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid.

What is the SMILES notation for (2S)-2-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid?

The canonical SMILES for (2S)-2-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid is O=C(O)C[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc[nH]2)SC1=S.

What is the InChIKey of (2S)-2-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid?

The InChIKey is FPTNLNSNSQCOCA-OJKBXMANSA-N. The full InChI is InChI=1S/C12H10N2O5S2/c15-9(16)5-7(11(18)19)14-10(17)8(21-12(14)20)4-6-2-1-3-13-6/h1-4,7,13H,5H2,(H,15,16)(H,18,19)/b8-4-/t7-/m0/s1.

What are the key properties of (2S)-2-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid?

(2S)-2-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid has a molecular weight of 326.36 g/mol, XLogP of 1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid is sourced from PubChem (CID 7657196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).