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

C17H12ClN3O3S — CID 39015982

IUPAC2-chloro-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide
SMILESCc1ccccc1-c1csc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C17H12ClN3O3S/c1-10-4-2-3-5-12(10)15-9-25-17(19-15)20-16(22)13-7-6-11(21(23)24)8-14(13)18/h2-9H,1H3,(H,19,20,22)
InChIKeyMNJDTLKRQHBVLB-UHFFFAOYSA-N
MW373.82 g/mol
LogP4.93
Rot. Bonds4

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

2-chloro-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide (PubChem CID 39015982) has the molecular formula C17H12ClN3O3S and a molecular weight of 373.82 g/mol. Its IUPAC name is 2-chloro-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide
PubChem CID39015982
Molecular FormulaC17H12ClN3O3S
Molecular Weight373.82 g/mol
Exact Mass373.03
IUPAC Name2-chloro-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide
SMILESCc1ccccc1-c1csc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C17H12ClN3O3S/c1-10-4-2-3-5-12(10)15-9-25-17(19-15)20-16(22)13-7-6-11(21(23)24)8-14(13)18/h2-9H,1H3,(H,19,20,22)
InChIKeyMNJDTLKRQHBVLB-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'}

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Related Compounds

2-chloro-4-nitro-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 4826312
2-chloro-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide
CID 4310552
2-chloro-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 55722787
N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-nitro-1H-indazole-3-carboxamide
CID 112821488
2-chloro-4-nitro-N-[4-(4-propylphenyl)-1,3-thiazol-2-yl]benzamide
CID 3910759
N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-2,4-dinitrobenzamide
CID 3648030
2-chloro-N-(4-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide
CID 2679272
2,6-dichloro-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 78868970
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-4-nitrobenzamide
CID 60619782
2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 60594278
2-chloro-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 1314620
4-(2-methylphenyl)-N-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 135223031

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide (CID 39015982) is 2-chloro-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide is Cc1ccccc1-c1csc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)n1.
What is the InChIKey of 2-chloro-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide?
The InChIKey is MNJDTLKRQHBVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O3S/c1-10-4-2-3-5-12(10)15-9-25-17(19-15)20-16(22)13-7-6-11(21(23)24)8-14(13)18/h2-9H,1H3,(H,19,20,22).
What are the key properties of 2-chloro-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide?
2-chloro-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-4-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 2-chloro-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 39015982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).