2-amino-N-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide

C12H9N3OS — CID 55116246

IUPAC2-amino-N-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide
SMILESC#Cc1cccc(NC(=O)c2csc(N)n2)c1
InChIInChI=1S/C12H9N3OS/c1-2-8-4-3-5-9(6-8)14-11(16)10-7-17-12(13)15-10/h1,3-7H,(H2,13,15)(H,14,16)
InChIKeyUSWMTYHOZBTHPK-UHFFFAOYSA-N
MW243.29 g/mol
LogP1.96
Rot. Bonds2

About 2-amino-N-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide

2-amino-N-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 55116246) has the molecular formula C12H9N3OS and a molecular weight of 243.29 g/mol. Its IUPAC name is 2-amino-N-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID55116246
Molecular FormulaC12H9N3OS
Molecular Weight243.29 g/mol
Exact Mass243.05
IUPAC Name2-amino-N-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide
SMILESC#Cc1cccc(NC(=O)c2csc(N)n2)c1
InChIInChI=1S/C12H9N3OS/c1-2-8-4-3-5-9(6-8)14-11(16)10-7-17-12(13)15-10/h1,3-7H,(H2,13,15)(H,14,16)
InChIKeyUSWMTYHOZBTHPK-UHFFFAOYSA-N
XLogP1.96
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethynylphenyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 47443678
2-(1-aminoethyl)-N-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide
CID 66373632
5-amino-N-(3-ethynylphenyl)pyridine-2-carboxamide
CID 81316402
6-chloro-N-(3-ethynylphenyl)pyridine-2-carboxamide
CID 62233805
1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
5-bromo-N-(3-ethynylphenyl)thiophene-3-carboxamide
CID 39677708
2-amino-N-(3-chloro-4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 62788368
2-amino-N-(4-chloro-3-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 62787524
2-amino-N-(6-bromonaphthalen-2-yl)-1,3-thiazole-4-carboxamide
CID 81259724
2-amino-N-(4-fluoro-3-methylphenyl)-1,3-thiazole-4-carboxamide
CID 55119460
6-[(3-ethynylphenyl)carbamoyl]-2-methylpyridine-3-carboxylic acid
CID 43453019
2-amino-N-[3-(1-methyltetrazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 62788208

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-amino-N-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide (CID 55116246) is 2-amino-N-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-amino-N-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-amino-N-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide is C#Cc1cccc(NC(=O)c2csc(N)n2)c1.
What is the InChIKey of 2-amino-N-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is USWMTYHOZBTHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3OS/c1-2-8-4-3-5-9(6-8)14-11(16)10-7-17-12(13)15-10/h1,3-7H,(H2,13,15)(H,14,16).
What are the key properties of 2-amino-N-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide?
2-amino-N-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 243.29 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 55116246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).