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

C17H12ClN3O3S — CID 30859161

IUPAC4-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-nitrobenzamide
SMILESCc1nc(-c2cccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2)cs1
InChIInChI=1S/C17H12ClN3O3S/c1-10-19-15(9-25-10)11-3-2-4-13(7-11)20-17(22)12-5-6-14(18)16(8-12)21(23)24/h2-9H,1H3,(H,20,22)
InChIKeyDTPPXASHHZTKNG-UHFFFAOYSA-N
MW373.82 g/mol
LogP4.93
Rot. Bonds4

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

4-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-nitrobenzamide (PubChem CID 30859161) has the molecular formula C17H12ClN3O3S and a molecular weight of 373.82 g/mol. Its IUPAC name is 4-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-nitrobenzamide
PubChem CID30859161
Molecular FormulaC17H12ClN3O3S
Molecular Weight373.82 g/mol
Exact Mass373.03
IUPAC Name4-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-nitrobenzamide
SMILESCc1nc(-c2cccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2)cs1
InChIInChI=1S/C17H12ClN3O3S/c1-10-19-15(9-25-10)11-3-2-4-13(7-11)20-17(22)12-5-6-14(18)16(8-12)21(23)24/h2-9H,1H3,(H,20,22)
InChIKeyDTPPXASHHZTKNG-UHFFFAOYSA-N
XLogP4.93
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[2-(ethylamino)-1,3-thiazol-4-yl]phenyl]-4-methyl-3-nitrobenzamide
CID 5154094
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 766934
2,5-dichloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 30859274
3-bromo-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 1362516
3-fluoro-4-methyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 26927659
3-methyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-nitrobenzamide
CID 30858602
4-methyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide
CID 108727304
4-chloro-N-[3-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-3-nitrobenzamide
CID 40506251
3-(6-methylpyridazin-3-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 169412103
3-(dimethylamino)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 30859281
4-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 2314903
4-chloro-N-[3-[(2-methylbenzoyl)amino]phenyl]-3-nitrobenzamide
CID 1365570

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-nitrobenzamide (CID 30859161) is 4-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-nitrobenzamide is Cc1nc(-c2cccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2)cs1.
What is the InChIKey of 4-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-nitrobenzamide?
The InChIKey is DTPPXASHHZTKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O3S/c1-10-19-15(9-25-10)11-3-2-4-13(7-11)20-17(22)12-5-6-14(18)16(8-12)21(23)24/h2-9H,1H3,(H,20,22).
What are the key properties of 4-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-nitrobenzamide?
4-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-nitrobenzamide has a molecular weight of 373.82 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 30859161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).