2-chloro-4-methyl-N-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide

C12H9ClN2O2S2 — CID 134377006

About 2-chloro-4-methyl-N-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide

2-chloro-4-methyl-N-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide (PubChem CID 134377006) has the molecular formula C12H9ClN2O2S2 and a molecular weight of 312.80 g/mol. Its IUPAC name is 2-chloro-4-methyl-N-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-4-methyl-N-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide
• PubChem CID: 134377006
• Molecular Formula: C12H9ClN2O2S2
• Molecular Weight: 312.80 g/mol
• Exact Mass: 311.98
• IUPAC Name: 2-chloro-4-methyl-N-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide
• SMILES: C=C1SC(=S)N(NC(=O)c2ccc(C)cc2Cl)C1=O
• InChI: InChI=1S/C12H9ClN2O2S2/c1-6-3-4-8(9(13)5-6)10(16)14-15-11(17)7(2)19-12(15)18/h3-5H,2H2,1H3,(H,14,16)
• InChIKey: JCZXGYDMDVYILQ-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.80
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-chloro-4-methyl-N-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide?

The IUPAC name of 2-chloro-4-methyl-N-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide (CID 134377006) is 2-chloro-4-methyl-N-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide.

What is the SMILES notation for 2-chloro-4-methyl-N-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide?

The canonical SMILES for 2-chloro-4-methyl-N-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide is C=C1SC(=S)N(NC(=O)c2ccc(C)cc2Cl)C1=O.

What is the InChIKey of 2-chloro-4-methyl-N-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide?

The InChIKey is JCZXGYDMDVYILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2S2/c1-6-3-4-8(9(13)5-6)10(16)14-15-11(17)7(2)19-12(15)18/h3-5H,2H2,1H3,(H,14,16).

What are the key properties of 2-chloro-4-methyl-N-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide?

2-chloro-4-methyl-N-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide has a molecular weight of 312.80 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-methyl-N-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide is sourced from PubChem (CID 134377006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).