2-cyano-3-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide

C24H19F3N4O4S — CID 3504215

IUPAC2-cyano-3-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)Nc2nccs2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H19F3N4O4S/c1-2-34-20-11-15(10-16(13-28)22(33)31-23-29-8-9-36-23)6-7-19(20)35-14-21(32)30-18-5-3-4-17(12-18)24(25,26)27/h3-12H,2,14H2,1H3,(H,30,32)(H,29,31,33)
InChIKeyODYQWCXEWNHBCE-UHFFFAOYSA-N
MW516.50 g/mol
LogP5.12
Rot. Bonds9

About 2-cyano-3-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide

2-cyano-3-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 3504215) has the molecular formula C24H19F3N4O4S and a molecular weight of 516.50 g/mol. Its IUPAC name is 2-cyano-3-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID3504215
Molecular FormulaC24H19F3N4O4S
Molecular Weight516.50 g/mol
Exact Mass516.11
IUPAC Name2-cyano-3-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)Nc2nccs2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H19F3N4O4S/c1-2-34-20-11-15(10-16(13-28)22(33)31-23-29-8-9-36-23)6-7-19(20)35-14-21(32)30-18-5-3-4-17(12-18)24(25,26)27/h3-12H,2,14H2,1H3,(H,30,32)(H,29,31,33)
InChIKeyODYQWCXEWNHBCE-UHFFFAOYSA-N
XLogP5.12
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.50
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2623318
5-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxybenzoic acid
CID 126157948
(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126232200
(E)-3-[3-chloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126046591
(E)-2-cyano-3-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126388229
2-[4-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4319890
(E)-2-cyano-3-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126050204
2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 4619988
prop-2-enyl (E)-2-cyano-3-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]prop-2-enoate
CID 43012176
(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 2130619
2-[2-ethoxy-4-[(E)-ethoxyiminomethyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 24542208
2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid
CID 126056535

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 3504215) is 2-cyano-3-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide is CCOc1cc(C=C(C#N)C(=O)Nc2nccs2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-cyano-3-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is ODYQWCXEWNHBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O4S/c1-2-34-20-11-15(10-16(13-28)22(33)31-23-29-8-9-36-23)6-7-19(20)35-14-21(32)30-18-5-3-4-17(12-18)24(25,26)27/h3-12H,2,14H2,1H3,(H,30,32)(H,29,31,33).
What are the key properties of 2-cyano-3-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
2-cyano-3-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 516.50 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 3504215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).