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

C15H10F6N2OS — CID 25470231

IUPAC(E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIInChI=1S/C15H10F6N2OS/c1-8-22-11(7-25-8)2-3-13(24)23-12-5-9(14(16,17)18)4-10(6-12)15(19,20)21/h2-7H,1H3,(H,23,24)/b3-2+
InChIKeyAJCUITWZIBJGRB-NSCUHMNNSA-N
MW380.31 g/mol
LogP5.14
Rot. Bonds3

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

(E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 25470231) has the molecular formula C15H10F6N2OS and a molecular weight of 380.31 g/mol. Its IUPAC name is (E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
PubChem CID25470231
Molecular FormulaC15H10F6N2OS
Molecular Weight380.31 g/mol
Exact Mass380.04
IUPAC Name(E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIInChI=1S/C15H10F6N2OS/c1-8-22-11(7-25-8)2-3-13(24)23-12-5-9(14(16,17)18)4-10(6-12)15(19,20)21/h2-7H,1H3,(H,23,24)/b3-2+
InChIKeyAJCUITWZIBJGRB-NSCUHMNNSA-N
XLogP5.14
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.31
LogP ≤ 55.14
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

5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid
CID 76986589
tert-butyl N-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 55970240
2-fluoro-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 103791446
(E)-N-hydroxy-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 131237074
2-hydroxy-5-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 43170101
(E)-N-(3-methoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 17423420
2-hydroxy-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 43358317
(E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 7926539
(E)-N-(5-methyl-1H-pyrazol-3-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 63819721
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide
CID 78837842
3,3,3-trifluoro-2-methyl-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]propanoic acid
CID 79796159
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]prop-2-enamide
CID 55803072

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (CID 25470231) is (E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is Cc1nc(/C=C/C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1.
What is the InChIKey of (E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The InChIKey is AJCUITWZIBJGRB-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H10F6N2OS/c1-8-22-11(7-25-8)2-3-13(24)23-12-5-9(14(16,17)18)4-10(6-12)15(19,20)21/h2-7H,1H3,(H,23,24)/b3-2+.
What are the key properties of (E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
(E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 380.31 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 25470231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).