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

C22H18FN3O2S — CID 1190866

IUPAC(Z)-2-cyano-3-(4-ethoxyphenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
SMILESCCOc1ccc(/C=C(/C#N)C(=O)Nc2ncc(Cc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C22H18FN3O2S/c1-2-28-19-9-5-15(6-10-19)11-17(13-24)21(27)26-22-25-14-20(29-22)12-16-3-7-18(23)8-4-16/h3-11,14H,2,12H2,1H3,(H,25,26,27)/b17-11-
InChIKeyHITDTKXXVZXRJK-BOPFTXTBSA-N
MW407.47 g/mol
LogP4.82
Rot. Bonds7

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

(Z)-2-cyano-3-(4-ethoxyphenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 1190866) has the molecular formula C22H18FN3O2S and a molecular weight of 407.47 g/mol. Its IUPAC name is (Z)-2-cyano-3-(4-ethoxyphenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(4-ethoxyphenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID1190866
Molecular FormulaC22H18FN3O2S
Molecular Weight407.47 g/mol
Exact Mass407.11
IUPAC Name(Z)-2-cyano-3-(4-ethoxyphenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
SMILESCCOc1ccc(/C=C(/C#N)C(=O)Nc2ncc(Cc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C22H18FN3O2S/c1-2-28-19-9-5-15(6-10-19)11-17(13-24)21(27)26-22-25-14-20(29-22)12-16-3-7-18(23)8-4-16/h3-11,14H,2,12H2,1H3,(H,25,26,27)/b17-11-
InChIKeyHITDTKXXVZXRJK-BOPFTXTBSA-N
XLogP4.82
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.82
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

(E)-2-cyano-3-(4-fluorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 1190864
2-cyano-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-heptoxyphenyl)prop-2-enamide
CID 3533638
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-fluorophenyl)prop-2-enamide
CID 1190845
(E)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide
CID 1190927
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide
CID 3556777
2-cyano-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(4-pentoxyphenyl)prop-2-enamide
CID 5167844
(E)-2-cyano-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(4-pentoxyphenyl)prop-2-enamide
CID 6289656
N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-methoxyphenyl)prop-2-enamide
CID 4047095
(E)-2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 1143604
(E)-2-cyano-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 2062971
2-cyano-N-(4-ethoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 5025351
(E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 2063047

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(4-ethoxyphenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(4-ethoxyphenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide (CID 1190866) is (Z)-2-cyano-3-(4-ethoxyphenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(4-ethoxyphenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(4-ethoxyphenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide is CCOc1ccc(/C=C(/C#N)C(=O)Nc2ncc(Cc3ccc(F)cc3)s2)cc1.
What is the InChIKey of (Z)-2-cyano-3-(4-ethoxyphenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is HITDTKXXVZXRJK-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H18FN3O2S/c1-2-28-19-9-5-15(6-10-19)11-17(13-24)21(27)26-22-25-14-20(29-22)12-16-3-7-18(23)8-4-16/h3-11,14H,2,12H2,1H3,(H,25,26,27)/b17-11-.
What are the key properties of (Z)-2-cyano-3-(4-ethoxyphenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide?
(Z)-2-cyano-3-(4-ethoxyphenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 407.47 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(4-ethoxyphenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 1190866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).