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

C13H12ClN3O3S — CID 121122574

IUPAC2-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-nitrobenzamide
SMILESCc1nc(C)c(CNC(=O)c2cc([N+](=O)[O-])ccc2Cl)s1
InChIInChI=1S/C13H12ClN3O3S/c1-7-12(21-8(2)16-7)6-15-13(18)10-5-9(17(19)20)3-4-11(10)14/h3-5H,6H2,1-2H3,(H,15,18)
InChIKeyLABRQMWLUZOSEY-UHFFFAOYSA-N
MW325.78 g/mol
LogP3.25
Rot. Bonds4

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

2-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-nitrobenzamide (PubChem CID 121122574) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is 2-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-nitrobenzamide
PubChem CID121122574
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC Name2-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-nitrobenzamide
SMILESCc1nc(C)c(CNC(=O)c2cc([N+](=O)[O-])ccc2Cl)s1
InChIInChI=1S/C13H12ClN3O3S/c1-7-12(21-8(2)16-7)6-15-13(18)10-5-9(17(19)20)3-4-11(10)14/h3-5H,6H2,1-2H3,(H,15,18)
InChIKeyLABRQMWLUZOSEY-UHFFFAOYSA-N
XLogP3.25
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 53.25
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-N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-5-nitrobenzamide
CID 121123062
2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzamide
CID 61284015
5-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide
CID 121122589
2-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitrobenzamide
CID 61052943
2-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-fluorobenzamide
CID 121122762
2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide
CID 71876524
2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide
CID 63302246
2-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitrobenzamide
CID 167871786
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-nitrobenzamide
CID 831767
2-chloro-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 2213152
2-chloro-N-[(1-methylcyclopentyl)methyl]-5-nitrobenzamide
CID 63821949

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-nitrobenzamide (CID 121122574) is 2-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-nitrobenzamide is Cc1nc(C)c(CNC(=O)c2cc([N+](=O)[O-])ccc2Cl)s1.
What is the InChIKey of 2-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-nitrobenzamide?
The InChIKey is LABRQMWLUZOSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3S/c1-7-12(21-8(2)16-7)6-15-13(18)10-5-9(17(19)20)3-4-11(10)14/h3-5H,6H2,1-2H3,(H,15,18).
What are the key properties of 2-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-nitrobenzamide?
2-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-nitrobenzamide has a molecular weight of 325.78 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-nitrobenzamide is sourced from PubChem (CID 121122574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).