2-(5-ethynyl-2-methylphenyl)-1,3-thiazole-4-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one

C18H19N3O3S — CID 145143428

IUPAC2-(5-ethynyl-2-methylphenyl)-1,3-thiazole-4-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
SMILESC#Cc1ccc(C)c(-c2nc(C(N)=O)cs2)c1.CN1CCC(O)C1=O
InChIInChI=1S/C13H10N2OS.C5H9NO2/c1-3-9-5-4-8(2)10(6-9)13-15-11(7-17-13)12(14)16;1-6-3-2-4(7)5(6)8/h1,4-7H,2H3,(H2,14,16);4,7H,2-3H2,1H3
InChIKeyPWKNHIHBURLDLY-UHFFFAOYSA-N
MW357.44 g/mol
LogP1.41
Rot. Bonds2

About 2-(5-ethynyl-2-methylphenyl)-1,3-thiazole-4-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one

2-(5-ethynyl-2-methylphenyl)-1,3-thiazole-4-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 145143428) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 2-(5-ethynyl-2-methylphenyl)-1,3-thiazole-4-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name2-(5-ethynyl-2-methylphenyl)-1,3-thiazole-4-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID145143428
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name2-(5-ethynyl-2-methylphenyl)-1,3-thiazole-4-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
SMILESC#Cc1ccc(C)c(-c2nc(C(N)=O)cs2)c1.CN1CCC(O)C1=O
InChIInChI=1S/C13H10N2OS.C5H9NO2/c1-3-9-5-4-8(2)10(6-9)13-15-11(7-17-13)12(14)16;1-6-3-2-4(7)5(6)8/h1,4-7H,2H3,(H2,14,16);4,7H,2-3H2,1H3
InChIKeyPWKNHIHBURLDLY-UHFFFAOYSA-N
XLogP1.41
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(5-ethynyl-2-methylphenyl)-1,3-thiazole-4-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of 2-(5-ethynyl-2-methylphenyl)-1,3-thiazole-4-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one (CID 145143428) is 2-(5-ethynyl-2-methylphenyl)-1,3-thiazole-4-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for 2-(5-ethynyl-2-methylphenyl)-1,3-thiazole-4-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for 2-(5-ethynyl-2-methylphenyl)-1,3-thiazole-4-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one is C#Cc1ccc(C)c(-c2nc(C(N)=O)cs2)c1.CN1CCC(O)C1=O.
What is the InChIKey of 2-(5-ethynyl-2-methylphenyl)-1,3-thiazole-4-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is PWKNHIHBURLDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2OS.C5H9NO2/c1-3-9-5-4-8(2)10(6-9)13-15-11(7-17-13)12(14)16;1-6-3-2-4(7)5(6)8/h1,4-7H,2H3,(H2,14,16);4,7H,2-3H2,1H3.
What are the key properties of 2-(5-ethynyl-2-methylphenyl)-1,3-thiazole-4-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one?
2-(5-ethynyl-2-methylphenyl)-1,3-thiazole-4-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 357.44 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethynyl-2-methylphenyl)-1,3-thiazole-4-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 145143428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).