N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-nitrobenzamide

C19H16ClN3O3S — CID 46535722

About N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-nitrobenzamide

N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-nitrobenzamide (PubChem CID 46535722) has the molecular formula C19H16ClN3O3S and a molecular weight of 401.88 g/mol. Its IUPAC name is N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-nitrobenzamide.

Molecular Properties

• Compound Name: N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-nitrobenzamide
• PubChem CID: 46535722
• Molecular Formula: C19H16ClN3O3S
• Molecular Weight: 401.88 g/mol
• Exact Mass: 401.06
• IUPAC Name: N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-nitrobenzamide
• SMILES: Cc1ccc(Cc2cnc(NC(=O)c3cccc(C)c3[N+](=O)[O-])s2)cc1Cl
• InChI: InChI=1S/C19H16ClN3O3S/c1-11-6-7-13(9-16(11)20)8-14-10-21-19(27-14)22-18(24)15-5-3-4-12(2)17(15)23(25)26/h3-7,9-10H,8H2,1-2H3,(H,21,22,24)
• InChIKey: MISUIXXEJNLBET-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 85.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.88
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-nitrobenzamide?

The IUPAC name of N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-nitrobenzamide (CID 46535722) is N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-nitrobenzamide.

What is the SMILES notation for N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-nitrobenzamide?

The canonical SMILES for N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-nitrobenzamide is Cc1ccc(Cc2cnc(NC(=O)c3cccc(C)c3[N+](=O)[O-])s2)cc1Cl.

What is the InChIKey of N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-nitrobenzamide?

The InChIKey is MISUIXXEJNLBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3S/c1-11-6-7-13(9-16(11)20)8-14-10-21-19(27-14)22-18(24)15-5-3-4-12(2)17(15)23(25)26/h3-7,9-10H,8H2,1-2H3,(H,21,22,24).

What are the key properties of N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-nitrobenzamide?

N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-nitrobenzamide has a molecular weight of 401.88 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-nitrobenzamide is sourced from PubChem (CID 46535722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).