N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide

C21H17F3N2O3S — CID 90769980

IUPACN-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
SMILESC=CC(=O)N(c1ccc(OCC(F)(F)F)cc1)c1nc(-c2ccc(OC)cc2)cs1
InChIInChI=1S/C21H17F3N2O3S/c1-3-19(27)26(15-6-10-17(11-7-15)29-13-21(22,23)24)20-25-18(12-30-20)14-4-8-16(28-2)9-5-14/h3-12H,1,13H2,2H3
InChIKeyWNSPDSCVGUCGHD-UHFFFAOYSA-N
MW434.44 g/mol
LogP5.61
Rot. Bonds7

About N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide

N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide (PubChem CID 90769980) has the molecular formula C21H17F3N2O3S and a molecular weight of 434.44 g/mol. Its IUPAC name is N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
PubChem CID90769980
Molecular FormulaC21H17F3N2O3S
Molecular Weight434.44 g/mol
Exact Mass434.09
IUPAC NameN-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
SMILESC=CC(=O)N(c1ccc(OCC(F)(F)F)cc1)c1nc(-c2ccc(OC)cc2)cs1
InChIInChI=1S/C21H17F3N2O3S/c1-3-19(27)26(15-6-10-17(11-7-15)29-13-21(22,23)24)20-25-18(12-30-20)14-4-8-16(28-2)9-5-14/h3-12H,1,13H2,2H3
InChIKeyWNSPDSCVGUCGHD-UHFFFAOYSA-N
XLogP5.61
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.44
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide?
The IUPAC name of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide (CID 90769980) is N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide?
The canonical SMILES for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide is C=CC(=O)N(c1ccc(OCC(F)(F)F)cc1)c1nc(-c2ccc(OC)cc2)cs1.
What is the InChIKey of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide?
The InChIKey is WNSPDSCVGUCGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3S/c1-3-19(27)26(15-6-10-17(11-7-15)29-13-21(22,23)24)20-25-18(12-30-20)14-4-8-16(28-2)9-5-14/h3-12H,1,13H2,2H3.
What are the key properties of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide?
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide has a molecular weight of 434.44 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 90769980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).