2-(3-ethynylphenyl)-5-(methanesulfonamido)-1,3-thiazole-4-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one

C18H20N4O5S2 — CID 145143406

IUPAC2-(3-ethynylphenyl)-5-(methanesulfonamido)-1,3-thiazole-4-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
SMILESC#Cc1cccc(-c2nc(C(N)=O)c(NS(C)(=O)=O)s2)c1.CN1CCC(O)C1=O
InChIInChI=1S/C13H11N3O3S2.C5H9NO2/c1-3-8-5-4-6-9(7-8)12-15-10(11(14)17)13(20-12)16-21(2,18)19;1-6-3-2-4(7)5(6)8/h1,4-7,16H,2H3,(H2,14,17);4,7H,2-3H2,1H3
InChIKeyWGJSJDWCUZFULN-UHFFFAOYSA-N
MW436.52 g/mol
LogP0.47
Rot. Bonds4

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

2-(3-ethynylphenyl)-5-(methanesulfonamido)-1,3-thiazole-4-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 145143406) has the molecular formula C18H20N4O5S2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 2-(3-ethynylphenyl)-5-(methanesulfonamido)-1,3-thiazole-4-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name2-(3-ethynylphenyl)-5-(methanesulfonamido)-1,3-thiazole-4-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID145143406
Molecular FormulaC18H20N4O5S2
Molecular Weight436.52 g/mol
Exact Mass436.09
IUPAC Name2-(3-ethynylphenyl)-5-(methanesulfonamido)-1,3-thiazole-4-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
SMILESC#Cc1cccc(-c2nc(C(N)=O)c(NS(C)(=O)=O)s2)c1.CN1CCC(O)C1=O
InChIInChI=1S/C13H11N3O3S2.C5H9NO2/c1-3-8-5-4-6-9(7-8)12-15-10(11(14)17)13(20-12)16-21(2,18)19;1-6-3-2-4(7)5(6)8/h1,4-7,16H,2H3,(H2,14,17);4,7H,2-3H2,1H3
InChIKeyWGJSJDWCUZFULN-UHFFFAOYSA-N
XLogP0.47
TPSA142.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(dimethylcarbamoylamino)-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143227
2-(3-ethynylphenyl)-5-(oxetan-3-ylamino)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143403
5-amino-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;ethane;3-hydroxy-1-methylpyrrolidin-2-one
CID 145143255
5-amino-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;4-hydroxy-2-methyl-2-azabicyclo[3.1.0]hexan-3-one
CID 142292306
acetylene;4-amino-1-(3-ethynylphenyl)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143343
6-(3-ethynylphenyl)-4-pyrimidin-2-ylpyridine-2-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
CID 144793987
4-acetamido-1-(3-ethynylphenyl)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143114
acetylene;1-(3-ethynylphenyl)-4-(methylamino)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143188
4-acetamido-1-(3-ethynylphenyl)pyrazole-3-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
CID 145143357
3-(3-ethynylphenyl)indazole-1-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
CID 144793213
ethane;(3-ethynylphenyl)-difluoroborane;3-hydroxy-1-methylpyrrolidin-2-one;methanol
CID 144793981
2-(5-ethynyl-2-methylphenyl)-1,3-thiazole-4-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
CID 145143428

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethynylphenyl)-5-(methanesulfonamido)-1,3-thiazole-4-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of 2-(3-ethynylphenyl)-5-(methanesulfonamido)-1,3-thiazole-4-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one (CID 145143406) is 2-(3-ethynylphenyl)-5-(methanesulfonamido)-1,3-thiazole-4-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for 2-(3-ethynylphenyl)-5-(methanesulfonamido)-1,3-thiazole-4-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for 2-(3-ethynylphenyl)-5-(methanesulfonamido)-1,3-thiazole-4-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one is C#Cc1cccc(-c2nc(C(N)=O)c(NS(C)(=O)=O)s2)c1.CN1CCC(O)C1=O.
What is the InChIKey of 2-(3-ethynylphenyl)-5-(methanesulfonamido)-1,3-thiazole-4-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is WGJSJDWCUZFULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S2.C5H9NO2/c1-3-8-5-4-6-9(7-8)12-15-10(11(14)17)13(20-12)16-21(2,18)19;1-6-3-2-4(7)5(6)8/h1,4-7,16H,2H3,(H2,14,17);4,7H,2-3H2,1H3.
What are the key properties of 2-(3-ethynylphenyl)-5-(methanesulfonamido)-1,3-thiazole-4-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one?
2-(3-ethynylphenyl)-5-(methanesulfonamido)-1,3-thiazole-4-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 436.52 g/mol, XLogP of 0.47, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethynylphenyl)-5-(methanesulfonamido)-1,3-thiazole-4-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 145143406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).