(E)-N-(5-benzyl-1,3-thiazol-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide

C20H14ClF3N2OS — CID 18827601

IUPAC(E)-N-(5-benzyl-1,3-thiazol-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)Nc1ncc(Cc2ccccc2)s1
InChIInChI=1S/C20H14ClF3N2OS/c21-17-8-6-14(11-16(17)20(22,23)24)7-9-18(27)26-19-25-12-15(28-19)10-13-4-2-1-3-5-13/h1-9,11-12H,10H2,(H,25,26,27)/b9-7+
InChIKeyMXYNQJVXDCUUIQ-VQHVLOKHSA-N
MW422.86 g/mol
LogP6.06
Rot. Bonds5

About (E)-N-(5-benzyl-1,3-thiazol-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-(5-benzyl-1,3-thiazol-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 18827601) has the molecular formula C20H14ClF3N2OS and a molecular weight of 422.86 g/mol. Its IUPAC name is (E)-N-(5-benzyl-1,3-thiazol-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-benzyl-1,3-thiazol-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID18827601
Molecular FormulaC20H14ClF3N2OS
Molecular Weight422.86 g/mol
Exact Mass422.05
IUPAC Name(E)-N-(5-benzyl-1,3-thiazol-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)Nc1ncc(Cc2ccccc2)s1
InChIInChI=1S/C20H14ClF3N2OS/c21-17-8-6-14(11-16(17)20(22,23)24)7-9-18(27)26-19-25-12-15(28-19)10-13-4-2-1-3-5-13/h1-9,11-12H,10H2,(H,25,26,27)/b9-7+
InChIKeyMXYNQJVXDCUUIQ-VQHVLOKHSA-N
XLogP6.06
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.86
LogP ≤ 56.06
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

(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[5-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 18827729
N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 5162943
3-(3,4-dichlorophenyl)-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 1113599
(E)-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 18827705
3-(4-chlorophenyl)-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 4229329
3-(2-chlorophenyl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 2873182
N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-(methylamino)acetamide
CID 166228141
2-[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 18863167
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-fluorophenyl)prop-2-enamide
CID 18863151
(E)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 2177042
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
CID 47099874
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 18809082

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-benzyl-1,3-thiazol-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(5-benzyl-1,3-thiazol-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide (CID 18827601) is (E)-N-(5-benzyl-1,3-thiazol-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(5-benzyl-1,3-thiazol-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(5-benzyl-1,3-thiazol-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)Nc1ncc(Cc2ccccc2)s1.
What is the InChIKey of (E)-N-(5-benzyl-1,3-thiazol-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is MXYNQJVXDCUUIQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H14ClF3N2OS/c21-17-8-6-14(11-16(17)20(22,23)24)7-9-18(27)26-19-25-12-15(28-19)10-13-4-2-1-3-5-13/h1-9,11-12H,10H2,(H,25,26,27)/b9-7+.
What are the key properties of (E)-N-(5-benzyl-1,3-thiazol-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-(5-benzyl-1,3-thiazol-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 422.86 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-benzyl-1,3-thiazol-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 18827601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).