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

C13H12ClN3O3S — CID 121122589

IUPAC5-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide
SMILESCc1nc(C)c(CNC(=O)c2cc(Cl)ccc2[N+](=O)[O-])s1
InChIInChI=1S/C13H12ClN3O3S/c1-7-12(21-8(2)16-7)6-15-13(18)10-5-9(14)3-4-11(10)17(19)20/h3-5H,6H2,1-2H3,(H,15,18)
InChIKeyMNJDIHDUYOHIDC-UHFFFAOYSA-N
MW325.78 g/mol
LogP3.25
Rot. Bonds4

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

5-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide (PubChem CID 121122589) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is 5-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide
PubChem CID121122589
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC Name5-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide
SMILESCc1nc(C)c(CNC(=O)c2cc(Cl)ccc2[N+](=O)[O-])s1
InChIInChI=1S/C13H12ClN3O3S/c1-7-12(21-8(2)16-7)6-15-13(18)10-5-9(14)3-4-11(10)17(19)20/h3-5H,6H2,1-2H3,(H,15,18)
InChIKeyMNJDIHDUYOHIDC-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-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-nitrobenzamide
CID 121122574
5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitrobenzamide
CID 61053482
5-chloro-N-ethyl-2-nitrobenzamide
CID 3463536
5-chloro-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-nitrobenzamide
CID 56804285
5-chloro-2-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 62186371
2-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-fluorobenzamide
CID 121122762
5-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide
CID 103861027
5-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide
CID 55101050
5-chloro-N-(3-chlorobutyl)-2-nitrobenzamide
CID 113272743
5-chloro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide
CID 65107531
2-[(5-chloro-2-nitrobenzoyl)amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 3257929
5-chloro-N-[(2,6-dimethoxyphenyl)methyl]-2-nitrobenzamide
CID 68546575

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide (CID 121122589) is 5-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide is Cc1nc(C)c(CNC(=O)c2cc(Cl)ccc2[N+](=O)[O-])s1.
What is the InChIKey of 5-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide?
The InChIKey is MNJDIHDUYOHIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3S/c1-7-12(21-8(2)16-7)6-15-13(18)10-5-9(14)3-4-11(10)17(19)20/h3-5H,6H2,1-2H3,(H,15,18).
What are the key properties of 5-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide?
5-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-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 5-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 121122589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).