2-bromo-N-(2-methylbut-3-yn-2-yl)-1,3-thiazole-4-carboxamide

C9H9BrN2OS — CID 170741009

IUPAC2-bromo-N-(2-methylbut-3-yn-2-yl)-1,3-thiazole-4-carboxamide
SMILESC#CC(C)(C)NC(=O)c1csc(Br)n1
InChIInChI=1S/C9H9BrN2OS/c1-4-9(2,3)12-7(13)6-5-14-8(10)11-6/h1,5H,2-3H3,(H,12,13)
InChIKeyPMJZTLOSOJADEC-UHFFFAOYSA-N
MW273.16 g/mol
LogP2.05
Rot. Bonds2

About 2-bromo-N-(2-methylbut-3-yn-2-yl)-1,3-thiazole-4-carboxamide

2-bromo-N-(2-methylbut-3-yn-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 170741009) has the molecular formula C9H9BrN2OS and a molecular weight of 273.16 g/mol. Its IUPAC name is 2-bromo-N-(2-methylbut-3-yn-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-bromo-N-(2-methylbut-3-yn-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID170741009
Molecular FormulaC9H9BrN2OS
Molecular Weight273.16 g/mol
Exact Mass271.96
IUPAC Name2-bromo-N-(2-methylbut-3-yn-2-yl)-1,3-thiazole-4-carboxamide
SMILESC#CC(C)(C)NC(=O)c1csc(Br)n1
InChIInChI=1S/C9H9BrN2OS/c1-4-9(2,3)12-7(13)6-5-14-8(10)11-6/h1,5H,2-3H3,(H,12,13)
InChIKeyPMJZTLOSOJADEC-UHFFFAOYSA-N
XLogP2.05
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.16
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-methylbut-3-yn-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-bromo-N-(2-methylbut-3-yn-2-yl)-1,3-thiazole-4-carboxamide (CID 170741009) is 2-bromo-N-(2-methylbut-3-yn-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-bromo-N-(2-methylbut-3-yn-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-bromo-N-(2-methylbut-3-yn-2-yl)-1,3-thiazole-4-carboxamide is C#CC(C)(C)NC(=O)c1csc(Br)n1.
What is the InChIKey of 2-bromo-N-(2-methylbut-3-yn-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is PMJZTLOSOJADEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2OS/c1-4-9(2,3)12-7(13)6-5-14-8(10)11-6/h1,5H,2-3H3,(H,12,13).
What are the key properties of 2-bromo-N-(2-methylbut-3-yn-2-yl)-1,3-thiazole-4-carboxamide?
2-bromo-N-(2-methylbut-3-yn-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 273.16 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-methylbut-3-yn-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 170741009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).