(E)-2-cyano-3-(4-ethoxyphenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide

C22H18FN3O2S — CID 19227326

IUPAC(E)-2-cyano-3-(4-ethoxyphenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide
SMILESCCOc1ccc(/C=C(\C#N)C(=O)Nc2nc(-c3ccc(F)cc3)c(C)s2)cc1
InChIInChI=1S/C22H18FN3O2S/c1-3-28-19-10-4-15(5-11-19)12-17(13-24)21(27)26-22-25-20(14(2)29-22)16-6-8-18(23)9-7-16/h4-12H,3H2,1-2H3,(H,25,26,27)/b17-12+
InChIKeyPWRNWFMBTDBMHM-SFQUDFHCSA-N
MW407.47 g/mol
LogP5.20
Rot. Bonds6

About (E)-2-cyano-3-(4-ethoxyphenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide

(E)-2-cyano-3-(4-ethoxyphenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 19227326) has the molecular formula C22H18FN3O2S and a molecular weight of 407.47 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-ethoxyphenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-ethoxyphenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID19227326
Molecular FormulaC22H18FN3O2S
Molecular Weight407.47 g/mol
Exact Mass407.11
IUPAC Name(E)-2-cyano-3-(4-ethoxyphenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide
SMILESCCOc1ccc(/C=C(\C#N)C(=O)Nc2nc(-c3ccc(F)cc3)c(C)s2)cc1
InChIInChI=1S/C22H18FN3O2S/c1-3-28-19-10-4-15(5-11-19)12-17(13-24)21(27)26-22-25-20(14(2)29-22)16-6-8-18(23)9-7-16/h4-12H,3H2,1-2H3,(H,25,26,27)/b17-12+
InChIKeyPWRNWFMBTDBMHM-SFQUDFHCSA-N
XLogP5.20
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide
CID 5198999
2-cyano-N-(4-ethoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 5025351
methyl 2-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19199823
(Z)-2-cyano-3-(4-ethoxyphenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 1190866
N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide
CID 41271730
(E)-2-cyano-3-(4-ethoxyphenyl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 7928001
2-amino-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 39177185
N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]pentanamide
CID 3323337
2-cyano-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 167954925
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 26476001
N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(2-fluorophenyl)acetamide
CID 2102510
(E)-2-cyano-N-(2,6-dichlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 7481190

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-ethoxyphenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(4-ethoxyphenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide (CID 19227326) is (E)-2-cyano-3-(4-ethoxyphenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(4-ethoxyphenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(4-ethoxyphenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide is CCOc1ccc(/C=C(\C#N)C(=O)Nc2nc(-c3ccc(F)cc3)c(C)s2)cc1.
What is the InChIKey of (E)-2-cyano-3-(4-ethoxyphenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is PWRNWFMBTDBMHM-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H18FN3O2S/c1-3-28-19-10-4-15(5-11-19)12-17(13-24)21(27)26-22-25-20(14(2)29-22)16-6-8-18(23)9-7-16/h4-12H,3H2,1-2H3,(H,25,26,27)/b17-12+.
What are the key properties of (E)-2-cyano-3-(4-ethoxyphenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide?
(E)-2-cyano-3-(4-ethoxyphenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 407.47 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-ethoxyphenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 19227326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).