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

C13H10N2OS — CID 47443678

IUPACN-(3-ethynylphenyl)-2-methyl-1,3-thiazole-4-carboxamide
SMILESC#Cc1cccc(NC(=O)c2csc(C)n2)c1
InChIInChI=1S/C13H10N2OS/c1-3-10-5-4-6-11(7-10)15-13(16)12-8-17-9(2)14-12/h1,4-8H,2H3,(H,15,16)
InChIKeyJVQWFAKUFRDJBB-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.69
Rot. Bonds2

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

N-(3-ethynylphenyl)-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 47443678) has the molecular formula C13H10N2OS and a molecular weight of 242.30 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID47443678
Molecular FormulaC13H10N2OS
Molecular Weight242.30 g/mol
Exact Mass242.05
IUPAC NameN-(3-ethynylphenyl)-2-methyl-1,3-thiazole-4-carboxamide
SMILESC#Cc1cccc(NC(=O)c2csc(C)n2)c1
InChIInChI=1S/C13H10N2OS/c1-3-10-5-4-6-11(7-10)15-13(16)12-8-17-9(2)14-12/h1,4-8H,2H3,(H,15,16)
InChIKeyJVQWFAKUFRDJBB-UHFFFAOYSA-N
XLogP2.69
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide
CID 55116246
2-(1-aminoethyl)-N-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide
CID 66373632
6-chloro-N-(3-ethynylphenyl)pyridine-2-carboxamide
CID 62233805
6-[(3-ethynylphenyl)carbamoyl]-2-methylpyridine-3-carboxylic acid
CID 43453019
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-methyl-N-(2-methyl-4-pyridinyl)-1,3-thiazole-4-carboxamide
CID 110465342
5-amino-N-(3-ethynylphenyl)pyridine-2-carboxamide
CID 81316402
N-(3-amino-4-methylphenyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 65199836
(E)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 55993599
2-(1-aminoethyl)-N-(3-cyanophenyl)-1,3-thiazole-4-carboxamide
CID 66374193
N-(4-amino-3-chlorophenyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 82861418

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-2-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(3-ethynylphenyl)-2-methyl-1,3-thiazole-4-carboxamide (CID 47443678) is N-(3-ethynylphenyl)-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(3-ethynylphenyl)-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(3-ethynylphenyl)-2-methyl-1,3-thiazole-4-carboxamide is C#Cc1cccc(NC(=O)c2csc(C)n2)c1.
What is the InChIKey of N-(3-ethynylphenyl)-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is JVQWFAKUFRDJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2OS/c1-3-10-5-4-6-11(7-10)15-13(16)12-8-17-9(2)14-12/h1,4-8H,2H3,(H,15,16).
What are the key properties of N-(3-ethynylphenyl)-2-methyl-1,3-thiazole-4-carboxamide?
N-(3-ethynylphenyl)-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 242.30 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 47443678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).