2-bromo-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide

C13H12BrN3O3S — CID 62856474

IUPAC2-bromo-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
SMILESCCC(Br)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C13H12BrN3O3S/c1-2-10(14)12(18)16-13-15-11(7-21-13)8-4-3-5-9(6-8)17(19)20/h3-7,10H,2H2,1H3,(H,15,16,18)
InChIKeyZKBPDUZSCRBVFW-UHFFFAOYSA-N
MW370.23 g/mol
LogP3.83
Rot. Bonds5

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

2-bromo-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide (PubChem CID 62856474) has the molecular formula C13H12BrN3O3S and a molecular weight of 370.23 g/mol. Its IUPAC name is 2-bromo-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide.

Molecular Properties

Compound Name2-bromo-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
PubChem CID62856474
Molecular FormulaC13H12BrN3O3S
Molecular Weight370.23 g/mol
Exact Mass368.98
IUPAC Name2-bromo-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
SMILESCCC(Br)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C13H12BrN3O3S/c1-2-10(14)12(18)16-13-15-11(7-21-13)8-4-3-5-9(6-8)17(19)20/h3-7,10H,2H2,1H3,(H,15,16,18)
InChIKeyZKBPDUZSCRBVFW-UHFFFAOYSA-N
XLogP3.83
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 2384514
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]nonanamide
CID 4874226
2-acetamido-2-cyclopentyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 55461517
2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 23743450
[(2R)-1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 40898250
2-(2-fluorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 51532819
4-ethylsulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 7295253
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-(1,3-thiazol-2-ylsulfanyl)propanamide
CID 60564202
4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 19181134
2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 60594278
2-ethyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 4166054
N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18899103

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide?
The IUPAC name of 2-bromo-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide (CID 62856474) is 2-bromo-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide.
What is the SMILES notation for 2-bromo-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide?
The canonical SMILES for 2-bromo-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide is CCC(Br)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of 2-bromo-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide?
The InChIKey is ZKBPDUZSCRBVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3S/c1-2-10(14)12(18)16-13-15-11(7-21-13)8-4-3-5-9(6-8)17(19)20/h3-7,10H,2H2,1H3,(H,15,16,18).
What are the key properties of 2-bromo-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide?
2-bromo-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide has a molecular weight of 370.23 g/mol, XLogP of 3.83, 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-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 62856474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).