2-chloro-N-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide

C21H17ClN4O3S2 — CID 126166213

About 2-chloro-N-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide

2-chloro-N-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide (PubChem CID 126166213) has the molecular formula C21H17ClN4O3S2 and a molecular weight of 472.98 g/mol. Its IUPAC name is 2-chloro-N-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
• PubChem CID: 126166213
• Molecular Formula: C21H17ClN4O3S2
• Molecular Weight: 472.98 g/mol
• Exact Mass: 472.04
• IUPAC Name: 2-chloro-N-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)NN2C(=O)/C(=C\c3ccc4c(c3)n(C)c(=O)n4C)SC2=S)c(Cl)c1
• InChI: InChI=1S/C21H17ClN4O3S2/c1-11-4-6-13(14(22)8-11)18(27)23-26-19(28)17(31-21(26)30)10-12-5-7-15-16(9-12)25(3)20(29)24(15)2/h4-10H,1-3H3,(H,23,27)/b17-10+
• InChIKey: CBCCRVUIPDKLSI-LICLKQGHSA-N
• XLogP: 3.39
• TPSA: 76.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.98
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-N-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?

The IUPAC name of 2-chloro-N-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide (CID 126166213) is 2-chloro-N-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide.

What is the SMILES notation for 2-chloro-N-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?

The canonical SMILES for 2-chloro-N-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide is Cc1ccc(C(=O)NN2C(=O)/C(=C\c3ccc4c(c3)n(C)c(=O)n4C)SC2=S)c(Cl)c1.

What is the InChIKey of 2-chloro-N-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?

The InChIKey is CBCCRVUIPDKLSI-LICLKQGHSA-N. The full InChI is InChI=1S/C21H17ClN4O3S2/c1-11-4-6-13(14(22)8-11)18(27)23-26-19(28)17(31-21(26)30)10-12-5-7-15-16(9-12)25(3)20(29)24(15)2/h4-10H,1-3H3,(H,23,27)/b17-10+.

What are the key properties of 2-chloro-N-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?

2-chloro-N-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide has a molecular weight of 472.98 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide is sourced from PubChem (CID 126166213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).