N-(4-tert-butyl-1,3-thiazol-2-yl)-4-chloro-3-nitrobenzamide

C14H14ClN3O3S — CID 867878

IUPACN-(4-tert-butyl-1,3-thiazol-2-yl)-4-chloro-3-nitrobenzamide
SMILESCC(C)(C)c1csc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H14ClN3O3S/c1-14(2,3)11-7-22-13(16-11)17-12(19)8-4-5-9(15)10(6-8)18(20)21/h4-7H,1-3H3,(H,16,17,19)
InChIKeyKAXQBFYQEMOXII-UHFFFAOYSA-N
MW339.80 g/mol
LogP4.25
Rot. Bonds3

About N-(4-tert-butyl-1,3-thiazol-2-yl)-4-chloro-3-nitrobenzamide

N-(4-tert-butyl-1,3-thiazol-2-yl)-4-chloro-3-nitrobenzamide (PubChem CID 867878) has the molecular formula C14H14ClN3O3S and a molecular weight of 339.80 g/mol. Its IUPAC name is N-(4-tert-butyl-1,3-thiazol-2-yl)-4-chloro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-tert-butyl-1,3-thiazol-2-yl)-4-chloro-3-nitrobenzamide
PubChem CID867878
Molecular FormulaC14H14ClN3O3S
Molecular Weight339.80 g/mol
Exact Mass339.04
IUPAC NameN-(4-tert-butyl-1,3-thiazol-2-yl)-4-chloro-3-nitrobenzamide
SMILESCC(C)(C)c1csc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H14ClN3O3S/c1-14(2,3)11-7-22-13(16-11)17-12(19)8-4-5-9(15)10(6-8)18(20)21/h4-7H,1-3H3,(H,16,17,19)
InChIKeyKAXQBFYQEMOXII-UHFFFAOYSA-N
XLogP4.25
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 54.25
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'}

Analyze N-(4-tert-butyl-1,3-thiazol-2-yl)-4-chloro-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-(4-tert-butyl-1,3-thiazol-2-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 16959470
4-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 2314903
4-chloro-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 9094660
N-(4-tert-butyl-1,3-thiazol-2-yl)-3,4-dihydroxybenzamide
CID 103956653
N-(4-tert-butyl-1,3-thiazol-2-yl)-2-chloropyridine-4-carboxamide
CID 2800686
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-chloro-3-nitrobenzamide
CID 17111352
4-chloro-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 17372210
4-chloro-3-nitro-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide
CID 4501031
4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 7583038
N-(4-tert-butyl-1,3-thiazol-2-yl)quinoxaline-6-carboxamide
CID 2477287
4-chloro-N-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 25487721
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-1,3-thiazol-2-yl)-4-chloro-3-nitrobenzamide?
The IUPAC name of N-(4-tert-butyl-1,3-thiazol-2-yl)-4-chloro-3-nitrobenzamide (CID 867878) is N-(4-tert-butyl-1,3-thiazol-2-yl)-4-chloro-3-nitrobenzamide.
What is the SMILES notation for N-(4-tert-butyl-1,3-thiazol-2-yl)-4-chloro-3-nitrobenzamide?
The canonical SMILES for N-(4-tert-butyl-1,3-thiazol-2-yl)-4-chloro-3-nitrobenzamide is CC(C)(C)c1csc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1.
What is the InChIKey of N-(4-tert-butyl-1,3-thiazol-2-yl)-4-chloro-3-nitrobenzamide?
The InChIKey is KAXQBFYQEMOXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3S/c1-14(2,3)11-7-22-13(16-11)17-12(19)8-4-5-9(15)10(6-8)18(20)21/h4-7H,1-3H3,(H,16,17,19).
What are the key properties of N-(4-tert-butyl-1,3-thiazol-2-yl)-4-chloro-3-nitrobenzamide?
N-(4-tert-butyl-1,3-thiazol-2-yl)-4-chloro-3-nitrobenzamide has a molecular weight of 339.80 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-1,3-thiazol-2-yl)-4-chloro-3-nitrobenzamide is sourced from PubChem (CID 867878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).