2-bromo-N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]benzamide

C18H14BrN3O3S — CID 43836480

IUPAC2-bromo-N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]benzamide
SMILESCc1nc(NC(=O)c2ccccc2Br)sc1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14BrN3O3S/c1-11-16(10-12-6-8-13(9-7-12)22(24)25)26-18(20-11)21-17(23)14-4-2-3-5-15(14)19/h2-9H,10H2,1H3,(H,20,21,23)
InChIKeyBVSWSXDFGFIQKJ-UHFFFAOYSA-N
MW432.30 g/mol
LogP4.97
Rot. Bonds5

About 2-bromo-N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]benzamide

2-bromo-N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 43836480) has the molecular formula C18H14BrN3O3S and a molecular weight of 432.30 g/mol. Its IUPAC name is 2-bromo-N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]benzamide
PubChem CID43836480
Molecular FormulaC18H14BrN3O3S
Molecular Weight432.30 g/mol
Exact Mass430.99
IUPAC Name2-bromo-N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]benzamide
SMILESCc1nc(NC(=O)c2ccccc2Br)sc1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14BrN3O3S/c1-11-16(10-12-6-8-13(9-7-12)22(24)25)26-18(20-11)21-17(23)14-4-2-3-5-15(14)19/h2-9H,10H2,1H3,(H,20,21,23)
InChIKeyBVSWSXDFGFIQKJ-UHFFFAOYSA-N
XLogP4.97
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.30
LogP ≤ 54.97
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 2-bromo-N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]benzamide 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-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43837061
N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4,5-dihydro-1H-imidazole-2-carboxamide
CID 43836606
2-chloro-N-[5-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-yl]benzamide
CID 43836464
3-(5-methylfuran-2-yl)-N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 43837043
N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-phenylfuran-2-yl)propanamide
CID 43836966
N-[4-methyl-5-[(4-sulfamoylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 43836440
4-chloro-N-[4-methyl-5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 43836533
N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)acetamide
CID 43836367
N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)-4-methylbenzamide
CID 43837130
N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-propan-2-yloxybenzamide
CID 43836798
N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)furan-2-carboxamide
CID 43836729
4-chloro-N-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]benzamide
CID 43836537

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]benzamide (CID 43836480) is 2-bromo-N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]benzamide is Cc1nc(NC(=O)c2ccccc2Br)sc1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-bromo-N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is BVSWSXDFGFIQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O3S/c1-11-16(10-12-6-8-13(9-7-12)22(24)25)26-18(20-11)21-17(23)14-4-2-3-5-15(14)19/h2-9H,10H2,1H3,(H,20,21,23).
What are the key properties of 2-bromo-N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]benzamide?
2-bromo-N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 432.30 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 43836480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).