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

C13H12ClN3O3S — CID 108737296

IUPAC4-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide
SMILESCc1nc(C(C)NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cs1
InChIInChI=1S/C13H12ClN3O3S/c1-7(11-6-21-8(2)16-11)15-13(18)10-4-3-9(14)5-12(10)17(19)20/h3-7H,1-2H3,(H,15,18)
InChIKeyLFHTXECSFQBECH-UHFFFAOYSA-N
MW325.78 g/mol
LogP3.50
Rot. Bonds4

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

4-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide (PubChem CID 108737296) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is 4-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide
PubChem CID108737296
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC Name4-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide
SMILESCc1nc(C(C)NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cs1
InChIInChI=1S/C13H12ClN3O3S/c1-7(11-6-21-8(2)16-11)15-13(18)10-4-3-9(14)5-12(10)17(19)20/h3-7H,1-2H3,(H,15,18)
InChIKeyLFHTXECSFQBECH-UHFFFAOYSA-N
XLogP3.50
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 ≤ 53.50
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

2,4-dichloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 108737213
2-hydroxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide
CID 167884060
4-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 108760051
4-chloro-2-nitro-N-propan-2-ylbenzamide
CID 789174
4-(dimethylamino)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide
CID 108737167
4-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-nitrobenzamide
CID 9441513
N-butan-2-yl-4-chloro-2-nitrobenzamide
CID 4080070
N-[(1R)-1-(2-bromophenyl)ethyl]-4-chloro-2-nitrobenzamide
CID 9220064
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-4-chloro-2-nitrobenzamide
CID 9365928
2-(4-chlorophenyl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 108809636
N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 108737244
4-chloro-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 24568671

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide (CID 108737296) is 4-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide is Cc1nc(C(C)NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cs1.
What is the InChIKey of 4-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide?
The InChIKey is LFHTXECSFQBECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3S/c1-7(11-6-21-8(2)16-11)15-13(18)10-4-3-9(14)5-12(10)17(19)20/h3-7H,1-2H3,(H,15,18).
What are the key properties of 4-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide?
4-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide has a molecular weight of 325.78 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide is sourced from PubChem (CID 108737296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).