3-hydroxy-N-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C15H11N3O3S2 — CID 6207167

About 3-hydroxy-N-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

3-hydroxy-N-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 6207167) has the molecular formula C15H11N3O3S2 and a molecular weight of 345.41 g/mol. Its IUPAC name is 3-hydroxy-N-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-hydroxy-N-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 6207167
• Molecular Formula: C15H11N3O3S2
• Molecular Weight: 345.41 g/mol
• Exact Mass: 345.02
• IUPAC Name: 3-hydroxy-N-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: O=C(NN1C(=O)/C(=C\c2ccc[nH]2)SC1=S)c1cccc(O)c1
• InChI: InChI=1S/C15H11N3O3S2/c19-11-5-1-3-9(7-11)13(20)17-18-14(21)12(23-15(18)22)8-10-4-2-6-16-10/h1-8,16,19H,(H,17,20)/b12-8+
• InChIKey: PMADWPIZCGQIBB-XYOKQWHBSA-N
• XLogP: 2.27
• TPSA: 85.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.41
LogP ≤ 5	2.27
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 3-hydroxy-N-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of 3-hydroxy-N-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 6207167) is 3-hydroxy-N-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

What is the SMILES notation for 3-hydroxy-N-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The canonical SMILES for 3-hydroxy-N-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is O=C(NN1C(=O)/C(=C\c2ccc[nH]2)SC1=S)c1cccc(O)c1.

What is the InChIKey of 3-hydroxy-N-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The InChIKey is PMADWPIZCGQIBB-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H11N3O3S2/c19-11-5-1-3-9(7-11)13(20)17-18-14(21)12(23-15(18)22)8-10-4-2-6-16-10/h1-8,16,19H,(H,17,20)/b12-8+.

What are the key properties of 3-hydroxy-N-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

3-hydroxy-N-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 345.41 g/mol, XLogP of 2.27, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-N-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 6207167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).