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

C13H12ClN3O3S — CID 60794318

IUPAC4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide
SMILESCc1ncc(CN(C)C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C13H12ClN3O3S/c1-8-15-6-10(21-8)7-16(2)13(18)9-3-4-11(14)12(5-9)17(19)20/h3-6H,7H2,1-2H3
InChIKeyIMGDXWPRZOBSLO-UHFFFAOYSA-N
MW325.78 g/mol
LogP3.29
Rot. Bonds4

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

4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide (PubChem CID 60794318) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is 4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide
PubChem CID60794318
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC Name4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide
SMILESCc1ncc(CN(C)C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C13H12ClN3O3S/c1-8-15-6-10(21-8)7-16(2)13(18)9-3-4-11(14)12(5-9)17(19)20/h3-6H,7H2,1-2H3
InChIKeyIMGDXWPRZOBSLO-UHFFFAOYSA-N
XLogP3.29
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 53.29
H-Bond Donors ≤ 50
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

4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
CID 60666102
4-chloro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzamide
CID 64519190
4-amino-3-hydroxy-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzamide
CID 107074564
4-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-nitrobenzamide
CID 46629079
4-chloro-N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 79046946
3,5-dibromo-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzamide
CID 113349585
N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998544
4-chloro-N-(cyanomethyl)-N-methyl-3-nitrobenzamide
CID 114036777
N,3-dimethyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2H-indazole-5-carboxamide
CID 154842688
N-[(2-chloro-5-nitrophenyl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 51258327
3-chloro-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 82781483
3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzamide
CID 82778780

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide (CID 60794318) is 4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide is Cc1ncc(CN(C)C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)s1.
What is the InChIKey of 4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide?
The InChIKey is IMGDXWPRZOBSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3S/c1-8-15-6-10(21-8)7-16(2)13(18)9-3-4-11(14)12(5-9)17(19)20/h3-6H,7H2,1-2H3.
What are the key properties of 4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide?
4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide has a molecular weight of 325.78 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 60794318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).