4-bromo-N-(1-cyanoethyl)-1,3-thiazole-2-carboxamide

C7H6BrN3OS — CID 130678505

IUPAC4-bromo-N-(1-cyanoethyl)-1,3-thiazole-2-carboxamide
SMILESCC(C#N)NC(=O)c1nc(Br)cs1
InChIInChI=1S/C7H6BrN3OS/c1-4(2-9)10-6(12)7-11-5(8)3-13-7/h3-4H,1H3,(H,10,12)
InChIKeyHNUMBCJYZOGOOR-UHFFFAOYSA-N
MW260.12 g/mol
LogP1.55
Rot. Bonds2

About 4-bromo-N-(1-cyanoethyl)-1,3-thiazole-2-carboxamide

4-bromo-N-(1-cyanoethyl)-1,3-thiazole-2-carboxamide (PubChem CID 130678505) has the molecular formula C7H6BrN3OS and a molecular weight of 260.12 g/mol. Its IUPAC name is 4-bromo-N-(1-cyanoethyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(1-cyanoethyl)-1,3-thiazole-2-carboxamide
PubChem CID130678505
Molecular FormulaC7H6BrN3OS
Molecular Weight260.12 g/mol
Exact Mass258.94
IUPAC Name4-bromo-N-(1-cyanoethyl)-1,3-thiazole-2-carboxamide
SMILESCC(C#N)NC(=O)c1nc(Br)cs1
InChIInChI=1S/C7H6BrN3OS/c1-4(2-9)10-6(12)7-11-5(8)3-13-7/h3-4H,1H3,(H,10,12)
InChIKeyHNUMBCJYZOGOOR-UHFFFAOYSA-N
XLogP1.55
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.12
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-cyanoethyl]-1,3-thiazole-2-carboxamide
CID 130629014
1-(4-bromo-1,3-thiazol-2-yl)-2-methylpropan-1-one
CID 11160645
5-bromo-N-(1-cyanoethyl)thiophene-2-carboxamide
CID 61121832
4-bromo-1,3-thiazole-2-carbohydrazide;4-bromo-1,3-thiazole-2-carboxylic acid
CID 160553562
5-chloro-N-[(1S)-1-cyanoethyl]thiophene-3-carboxamide
CID 130637570
3-chloro-N-(1-cyanoethyl)-4-methylthiophene-2-carboxamide
CID 103401616
5-bromo-N-(1-cyanoethyl)pyridine-2-carboxamide
CID 62959350
N-(1-cyanoethyl)pyrimidine-5-carboxamide
CID 104626690
N,4-di(propan-2-yl)-1,3-thiazole-2-carboxamide
CID 176998061
5-bromo-N-(1-cyanoethyl)furan-2-carboxamide
CID 61119457
N-(1-cyanoethyl)-2,6-dimethylpyridine-3-carboxamide
CID 55209186
2-[(4-bromo-1,3-thiazol-2-yl)amino]propanoic acid
CID 79399326

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-cyanoethyl)-1,3-thiazole-2-carboxamide?
The IUPAC name of 4-bromo-N-(1-cyanoethyl)-1,3-thiazole-2-carboxamide (CID 130678505) is 4-bromo-N-(1-cyanoethyl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(1-cyanoethyl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(1-cyanoethyl)-1,3-thiazole-2-carboxamide is CC(C#N)NC(=O)c1nc(Br)cs1.
What is the InChIKey of 4-bromo-N-(1-cyanoethyl)-1,3-thiazole-2-carboxamide?
The InChIKey is HNUMBCJYZOGOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrN3OS/c1-4(2-9)10-6(12)7-11-5(8)3-13-7/h3-4H,1H3,(H,10,12).
What are the key properties of 4-bromo-N-(1-cyanoethyl)-1,3-thiazole-2-carboxamide?
4-bromo-N-(1-cyanoethyl)-1,3-thiazole-2-carboxamide has a molecular weight of 260.12 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1-cyanoethyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 130678505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).