N-[[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide

C24H19ClN4O4S — CID 5063803

About N-[[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide

N-[[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide (PubChem CID 5063803) has the molecular formula C24H19ClN4O4S and a molecular weight of 494.96 g/mol. Its IUPAC name is N-[[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide
• PubChem CID: 5063803
• Molecular Formula: C24H19ClN4O4S
• Molecular Weight: 494.96 g/mol
• Exact Mass: 494.08
• IUPAC Name: N-[[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide
• SMILES: Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)c4cccc([N+](=O)[O-])c4C)ccc3Cl)nc2c1
• InChI: InChI=1S/C24H19ClN4O4S/c1-12-9-13(2)21-19(10-12)27-23(33-21)17-11-15(7-8-18(17)25)26-24(34)28-22(30)16-5-4-6-20(14(16)3)29(31)32/h4-11H,1-3H3,(H2,26,28,30,34)
• InChIKey: FYVWFXHWOMSHFK-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 110.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.96
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide?

The IUPAC name of N-[[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide (CID 5063803) is N-[[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide.

What is the SMILES notation for N-[[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide?

The canonical SMILES for N-[[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide is Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)c4cccc([N+](=O)[O-])c4C)ccc3Cl)nc2c1.

What is the InChIKey of N-[[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide?

The InChIKey is FYVWFXHWOMSHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O4S/c1-12-9-13(2)21-19(10-12)27-23(33-21)17-11-15(7-8-18(17)25)26-24(34)28-22(30)16-5-4-6-20(14(16)3)29(31)32/h4-11H,1-3H3,(H2,26,28,30,34).

What are the key properties of N-[[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide?

N-[[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide has a molecular weight of 494.96 g/mol, XLogP of 6.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 5063803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).