(E)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile

C21H19N3OS — CID 2253166

IUPAC(E)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile
SMILESCCc1ccc(-c2csc(/C(C#N)=C/Nc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C21H19N3OS/c1-3-15-4-6-16(7-5-15)20-14-26-21(24-20)17(12-22)13-23-18-8-10-19(25-2)11-9-18/h4-11,13-14,23H,3H2,1-2H3/b17-13+
InChIKeyYQZWULFXWSNTGK-GHRIWEEISA-N
MW361.47 g/mol
LogP5.36
Rot. Bonds6

About (E)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile

(E)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile (PubChem CID 2253166) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is (E)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile
PubChem CID2253166
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name(E)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile
SMILESCCc1ccc(-c2csc(/C(C#N)=C/Nc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C21H19N3OS/c1-3-15-4-6-16(7-5-15)20-14-26-21(24-20)17(12-22)13-23-18-8-10-19(25-2)11-9-18/h4-11,13-14,23H,3H2,1-2H3/b17-13+
InChIKeyYQZWULFXWSNTGK-GHRIWEEISA-N
XLogP5.36
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.47
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile?
The IUPAC name of (E)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile (CID 2253166) is (E)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile?
The canonical SMILES for (E)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile is CCc1ccc(-c2csc(/C(C#N)=C/Nc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of (E)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile?
The InChIKey is YQZWULFXWSNTGK-GHRIWEEISA-N. The full InChI is InChI=1S/C21H19N3OS/c1-3-15-4-6-16(7-5-15)20-14-26-21(24-20)17(12-22)13-23-18-8-10-19(25-2)11-9-18/h4-11,13-14,23H,3H2,1-2H3/b17-13+.
What are the key properties of (E)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile?
(E)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile has a molecular weight of 361.47 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile is sourced from PubChem (CID 2253166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).