(E)-2-cyano-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide

C23H21N3OS — CID 1186638

IUPAC(E)-2-cyano-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCc1ccc(-c2csc(NC(=O)/C(C#N)=C/c3ccc(C(C)C)cc3)n2)cc1
InChIInChI=1S/C23H21N3OS/c1-15(2)18-10-6-17(7-11-18)12-20(13-24)22(27)26-23-25-21(14-28-23)19-8-4-16(3)5-9-19/h4-12,14-15H,1-3H3,(H,25,26,27)/b20-12+
InChIKeyUHEQHGSOOXYBBC-UDWIEESQSA-N
MW387.51 g/mol
LogP5.79
Rot. Bonds5

About (E)-2-cyano-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide

(E)-2-cyano-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 1186638) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is (E)-2-cyano-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID1186638
Molecular FormulaC23H21N3OS
Molecular Weight387.51 g/mol
Exact Mass387.14
IUPAC Name(E)-2-cyano-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCc1ccc(-c2csc(NC(=O)/C(C#N)=C/c3ccc(C(C)C)cc3)n2)cc1
InChIInChI=1S/C23H21N3OS/c1-15(2)18-10-6-17(7-11-18)12-20(13-24)22(27)26-23-25-21(14-28-23)19-8-4-16(3)5-9-19/h4-12,14-15H,1-3H3,(H,25,26,27)/b20-12+
InChIKeyUHEQHGSOOXYBBC-UDWIEESQSA-N
XLogP5.79
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.51
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-3-(4-chlorophenyl)-2-cyano-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 19195487
(Z)-2-cyano-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 2561259
(Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 92955451
(E)-2-cyano-3-(4-ethoxyphenyl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 7928001
[4-[(E)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]phenyl] formate
CID 162423547
(E)-2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enamide
CID 8827673
(E)-2-cyano-3-(4-methoxyphenyl)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]prop-2-enamide
CID 19227254
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenyl)acetamide
CID 43951183
(E)-2-cyano-N,3-bis(4-propan-2-ylphenyl)prop-2-enamide
CID 730579
(E)-2-cyano-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(2-propoxyphenyl)prop-2-enamide
CID 19206712
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 92896782
(E)-2-cyano-3-(4-hydroxy-3-phenylphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 146190240

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 1186638) is (E)-2-cyano-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide is Cc1ccc(-c2csc(NC(=O)/C(C#N)=C/c3ccc(C(C)C)cc3)n2)cc1.
What is the InChIKey of (E)-2-cyano-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is UHEQHGSOOXYBBC-UDWIEESQSA-N. The full InChI is InChI=1S/C23H21N3OS/c1-15(2)18-10-6-17(7-11-18)12-20(13-24)22(27)26-23-25-21(14-28-23)19-8-4-16(3)5-9-19/h4-12,14-15H,1-3H3,(H,25,26,27)/b20-12+.
What are the key properties of (E)-2-cyano-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
(E)-2-cyano-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 387.51 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 1186638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).