N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]buta-2,3-dienamide

C9H7F3N2OS — CID 176544068

IUPACN-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]buta-2,3-dienamide
SMILESC=C=CC(=O)NCc1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H7F3N2OS/c1-2-3-7(15)13-4-6-5-14-8(16-6)9(10,11)12/h3,5H,1,4H2,(H,13,15)
InChIKeyVTCGANVOKWQSQS-UHFFFAOYSA-N
MW248.23 g/mol
LogP2.12
Rot. Bonds3

About N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]buta-2,3-dienamide

N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]buta-2,3-dienamide (PubChem CID 176544068) has the molecular formula C9H7F3N2OS and a molecular weight of 248.23 g/mol. Its IUPAC name is N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]buta-2,3-dienamide.

Molecular Properties

Compound NameN-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]buta-2,3-dienamide
PubChem CID176544068
Molecular FormulaC9H7F3N2OS
Molecular Weight248.23 g/mol
Exact Mass248.02
IUPAC NameN-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]buta-2,3-dienamide
SMILESC=C=CC(=O)NCc1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H7F3N2OS/c1-2-3-7(15)13-4-6-5-14-8(16-6)9(10,11)12/h3,5H,1,4H2,(H,13,15)
InChIKeyVTCGANVOKWQSQS-UHFFFAOYSA-N
XLogP2.12
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1,3-thiazol-5-yl)methyl]acetamide
CID 59473071
2-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
CID 58458786
N-(difluoromethyl)-1,3-thiazole-5-carboxamide
CID 67240228
N-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide
CID 68738967
N'-[[2-(trifluoromethoxy)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine
CID 70458519
5-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-2-carboxamide
CID 70669497
2,2,2-trifluoro-N-(1,3-thiazol-5-ylmethyl)acetamide
CID 104583481
1-Carbamothioyl-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]urea
CID 117839361
2,2,2-trifluoro-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]acetamide
CID 153306443
2-bromo-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
CID 168198720
1-(Aminomethylidene)-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]urea
CID 174738730
N-[(2-chloro-1,3-thiazol-5-yl)methyl]acetamide
CID 70658762

Frequently Asked Questions

What is the IUPAC name of N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]buta-2,3-dienamide?
The IUPAC name of N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]buta-2,3-dienamide (CID 176544068) is N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]buta-2,3-dienamide.
What is the SMILES notation for N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]buta-2,3-dienamide?
The canonical SMILES for N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]buta-2,3-dienamide is C=C=CC(=O)NCc1cnc(C(F)(F)F)s1.
What is the InChIKey of N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]buta-2,3-dienamide?
The InChIKey is VTCGANVOKWQSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2OS/c1-2-3-7(15)13-4-6-5-14-8(16-6)9(10,11)12/h3,5H,1,4H2,(H,13,15).
What are the key properties of N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]buta-2,3-dienamide?
N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]buta-2,3-dienamide has a molecular weight of 248.23 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]buta-2,3-dienamide is sourced from PubChem (CID 176544068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).