N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,5-dinitrobenzamide

C21H19ClN4O5S — CID 71617410

IUPACN-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,5-dinitrobenzamide
SMILESCC(C)(C)c1nc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN4O5S/c1-21(2,3)18-17(8-12-4-6-14(22)7-5-12)32-20(23-18)24-19(27)13-9-15(25(28)29)11-16(10-13)26(30)31/h4-7,9-11H,8H2,1-3H3,(H,23,24,27)
InChIKeySDSUXNDTPGXTQK-UHFFFAOYSA-N
MW474.93 g/mol
LogP5.75
Rot. Bonds6

About N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,5-dinitrobenzamide

N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,5-dinitrobenzamide (PubChem CID 71617410) has the molecular formula C21H19ClN4O5S and a molecular weight of 474.93 g/mol. Its IUPAC name is N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,5-dinitrobenzamide
PubChem CID71617410
Molecular FormulaC21H19ClN4O5S
Molecular Weight474.93 g/mol
Exact Mass474.08
IUPAC NameN-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,5-dinitrobenzamide
SMILESCC(C)(C)c1nc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN4O5S/c1-21(2,3)18-17(8-12-4-6-14(22)7-5-12)32-20(23-18)24-19(27)13-9-15(25(28)29)11-16(10-13)26(30)31/h4-7,9-11H,8H2,1-3H3,(H,23,24,27)
InChIKeySDSUXNDTPGXTQK-UHFFFAOYSA-N
XLogP5.75
TPSA128.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.93
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,5-dinitrobenzamide 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

N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-3,5-dinitrobenzamide
CID 141313779
N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-4-chlorobenzamide;hydrobromide
CID 141313772
N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-3,5-dinitrobenzamide
CID 71626014
N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-chlorobenzamide
CID 71617406
4-chloro-N-[4-methyl-5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 43836533
N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-2-chlorobenzamide
CID 141313770
4-chloro-N-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]benzamide
CID 43836537
methyl 3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
CID 26291746
4-tert-butyl-N-(3-chloro-4-fluorophenyl)-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-amine
CID 57329668
N-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-fluorobenzamide
CID 43836519
4-tert-butyl-5-[(4-chlorophenyl)methyl]-N-(2,6-dimethylphenyl)-1,3-thiazol-2-amine
CID 57329835
N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)-4-chlorobenzamide
CID 43836531

Frequently Asked Questions

What is the IUPAC name of N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,5-dinitrobenzamide?
The IUPAC name of N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,5-dinitrobenzamide (CID 71617410) is N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,5-dinitrobenzamide is CC(C)(C)c1nc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc1Cc1ccc(Cl)cc1.
What is the InChIKey of N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,5-dinitrobenzamide?
The InChIKey is SDSUXNDTPGXTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O5S/c1-21(2,3)18-17(8-12-4-6-14(22)7-5-12)32-20(23-18)24-19(27)13-9-15(25(28)29)11-16(10-13)26(30)31/h4-7,9-11H,8H2,1-3H3,(H,23,24,27).
What are the key properties of N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,5-dinitrobenzamide?
N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,5-dinitrobenzamide has a molecular weight of 474.93 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,5-dinitrobenzamide is sourced from PubChem (CID 71617410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).