5-ethynyl-1,3-thiazole-2-carboxamide

C6H4N2OS — CID 45121753

IUPAC5-ethynyl-1,3-thiazole-2-carboxamide
SMILESC#Cc1cnc(C(N)=O)s1
InChIInChI=1S/C6H4N2OS/c1-2-4-3-8-6(10-4)5(7)9/h1,3H,(H2,7,9)
InChIKeyGRBOEWSEOQHCOJ-UHFFFAOYSA-N
MW152.18 g/mol
LogP0.22
Rot. Bonds1

About 5-ethynyl-1,3-thiazole-2-carboxamide

5-ethynyl-1,3-thiazole-2-carboxamide (PubChem CID 45121753) has the molecular formula C6H4N2OS and a molecular weight of 152.18 g/mol. Its IUPAC name is 5-ethynyl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-ethynyl-1,3-thiazole-2-carboxamide
PubChem CID45121753
Molecular FormulaC6H4N2OS
Molecular Weight152.18 g/mol
Exact Mass152.00
IUPAC Name5-ethynyl-1,3-thiazole-2-carboxamide
SMILESC#Cc1cnc(C(N)=O)s1
InChIInChI=1S/C6H4N2OS/c1-2-4-3-8-6(10-4)5(7)9/h1,3H,(H2,7,9)
InChIKeyGRBOEWSEOQHCOJ-UHFFFAOYSA-N
XLogP0.22
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.18
LogP ≤ 50.22
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 5-ethynyl-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-ethynyl-1,3-thiazole-2-carboxamide (CID 45121753) is 5-ethynyl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-ethynyl-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-ethynyl-1,3-thiazole-2-carboxamide is C#Cc1cnc(C(N)=O)s1.
What is the InChIKey of 5-ethynyl-1,3-thiazole-2-carboxamide?
The InChIKey is GRBOEWSEOQHCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2OS/c1-2-4-3-8-6(10-4)5(7)9/h1,3H,(H2,7,9).
What are the key properties of 5-ethynyl-1,3-thiazole-2-carboxamide?
5-ethynyl-1,3-thiazole-2-carboxamide has a molecular weight of 152.18 g/mol, XLogP of 0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 45121753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).