N-[(E)-3-methylsulfonylprop-2-enyl]-2-(3,3,3-trifluoropropyl)-1,3-thiazole-5-carboxamide

C11H13F3N2O3S2 — CID 139018691

IUPACN-[(E)-3-methylsulfonylprop-2-enyl]-2-(3,3,3-trifluoropropyl)-1,3-thiazole-5-carboxamide
SMILESCS(=O)(=O)/C=C/CNC(=O)c1cnc(CCC(F)(F)F)s1
InChIInChI=1S/C11H13F3N2O3S2/c1-21(18,19)6-2-5-15-10(17)8-7-16-9(20-8)3-4-11(12,13)14/h2,6-7H,3-5H2,1H3,(H,15,17)/b6-2+
InChIKeyWGXAULXAEPOCKM-QHHAFSJGSA-N
MW342.36 g/mol
LogP1.93
Rot. Bonds6

About N-[(E)-3-methylsulfonylprop-2-enyl]-2-(3,3,3-trifluoropropyl)-1,3-thiazole-5-carboxamide

N-[(E)-3-methylsulfonylprop-2-enyl]-2-(3,3,3-trifluoropropyl)-1,3-thiazole-5-carboxamide (PubChem CID 139018691) has the molecular formula C11H13F3N2O3S2 and a molecular weight of 342.36 g/mol. Its IUPAC name is N-[(E)-3-methylsulfonylprop-2-enyl]-2-(3,3,3-trifluoropropyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-3-methylsulfonylprop-2-enyl]-2-(3,3,3-trifluoropropyl)-1,3-thiazole-5-carboxamide
PubChem CID139018691
Molecular FormulaC11H13F3N2O3S2
Molecular Weight342.36 g/mol
Exact Mass342.03
IUPAC NameN-[(E)-3-methylsulfonylprop-2-enyl]-2-(3,3,3-trifluoropropyl)-1,3-thiazole-5-carboxamide
SMILESCS(=O)(=O)/C=C/CNC(=O)c1cnc(CCC(F)(F)F)s1
InChIInChI=1S/C11H13F3N2O3S2/c1-21(18,19)6-2-5-15-10(17)8-7-16-9(20-8)3-4-11(12,13)14/h2,6-7H,3-5H2,1H3,(H,15,17)/b6-2+
InChIKeyWGXAULXAEPOCKM-QHHAFSJGSA-N
XLogP1.93
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-tert-butyl-N-[2-(methanesulfonamido)ethyl]-1,3-thiazole-5-carboxamide
CID 47404403
2-tert-butyl-N-(2-sulfamoylethyl)-1,3-thiazole-5-carboxamide
CID 47925770
N-(2-ethylsulfonylethyl)-2-methyl-1,3-thiazole-5-carboxamide
CID 60231579
2-propyl-N-(2-sulfamoylpropyl)-1,3-thiazole-5-carboxamide
CID 75396908
2-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
CID 58458786
N-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide
CID 68738967
2-[(E)-3,4-difluoropent-3-enyl]sulfanyl-N-ethyl-1,3-thiazole-5-carboxamide
CID 142226390
2-ethyl-N-methylsulfonyl-1,3-thiazole-5-carboxamide
CID 47425444
N-(3-amino-2,2-difluoropropyl)-2-methyl-1,3-thiazole-5-carboxamide
CID 104954949
N-(3-amino-2,2-difluoropropyl)-1,3-thiazole-5-carboxamide
CID 108043237
N-(3-amino-2,2-difluoropropyl)-2-methyl-1,3-thiazole-5-carboxamide;hydrochloride
CID 120410193
N-(3-amino-2,2-difluoropropyl)-2-propyl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 120411888

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-methylsulfonylprop-2-enyl]-2-(3,3,3-trifluoropropyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(E)-3-methylsulfonylprop-2-enyl]-2-(3,3,3-trifluoropropyl)-1,3-thiazole-5-carboxamide (CID 139018691) is N-[(E)-3-methylsulfonylprop-2-enyl]-2-(3,3,3-trifluoropropyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(E)-3-methylsulfonylprop-2-enyl]-2-(3,3,3-trifluoropropyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(E)-3-methylsulfonylprop-2-enyl]-2-(3,3,3-trifluoropropyl)-1,3-thiazole-5-carboxamide is CS(=O)(=O)/C=C/CNC(=O)c1cnc(CCC(F)(F)F)s1.
What is the InChIKey of N-[(E)-3-methylsulfonylprop-2-enyl]-2-(3,3,3-trifluoropropyl)-1,3-thiazole-5-carboxamide?
The InChIKey is WGXAULXAEPOCKM-QHHAFSJGSA-N. The full InChI is InChI=1S/C11H13F3N2O3S2/c1-21(18,19)6-2-5-15-10(17)8-7-16-9(20-8)3-4-11(12,13)14/h2,6-7H,3-5H2,1H3,(H,15,17)/b6-2+.
What are the key properties of N-[(E)-3-methylsulfonylprop-2-enyl]-2-(3,3,3-trifluoropropyl)-1,3-thiazole-5-carboxamide?
N-[(E)-3-methylsulfonylprop-2-enyl]-2-(3,3,3-trifluoropropyl)-1,3-thiazole-5-carboxamide has a molecular weight of 342.36 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-methylsulfonylprop-2-enyl]-2-(3,3,3-trifluoropropyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 139018691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).