(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile

C22H21N3OS — CID 6295862

IUPAC(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile
SMILESCOc1ccc(-c2csc(/C(C#N)=C/Nc3c(C)cc(C)cc3C)n2)cc1
InChIInChI=1S/C22H21N3OS/c1-14-9-15(2)21(16(3)10-14)24-12-18(11-23)22-25-20(13-27-22)17-5-7-19(26-4)8-6-17/h5-10,12-13,24H,1-4H3/b18-12+
InChIKeyKOTHFYLRTJQUSY-LDADJPATSA-N
MW375.50 g/mol
LogP5.72
Rot. Bonds5

About (E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile

(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile (PubChem CID 6295862) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is (E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile
PubChem CID6295862
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile
SMILESCOc1ccc(-c2csc(/C(C#N)=C/Nc3c(C)cc(C)cc3C)n2)cc1
InChIInChI=1S/C22H21N3OS/c1-14-9-15(2)21(16(3)10-14)24-12-18(11-23)22-25-20(13-27-22)17-5-7-19(26-4)8-6-17/h5-10,12-13,24H,1-4H3/b18-12+
InChIKeyKOTHFYLRTJQUSY-LDADJPATSA-N
XLogP5.72
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.50
LogP ≤ 55.72
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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Related Compounds

(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylanilino)prop-2-enenitrile
CID 828382
3-(3-fluoroanilino)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1223317
(Z)-3-(4-methoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2057598
3-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 630432
(Z)-3-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5286444
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enenitrile
CID 2840675
3-(3,4-dimethylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 915843
(E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile
CID 6018890
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,5-dimethoxyanilino)prop-2-enenitrile
CID 3480544
(Z)-3-(2,5-dimethylanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7365455
(Z)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 5339878
(Z)-3-(3,5-dimethylanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2870730

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile?
The IUPAC name of (E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile (CID 6295862) is (E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile?
The canonical SMILES for (E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile is COc1ccc(-c2csc(/C(C#N)=C/Nc3c(C)cc(C)cc3C)n2)cc1.
What is the InChIKey of (E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile?
The InChIKey is KOTHFYLRTJQUSY-LDADJPATSA-N. The full InChI is InChI=1S/C22H21N3OS/c1-14-9-15(2)21(16(3)10-14)24-12-18(11-23)22-25-20(13-27-22)17-5-7-19(26-4)8-6-17/h5-10,12-13,24H,1-4H3/b18-12+.
What are the key properties of (E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile?
(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile has a molecular weight of 375.50 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile is sourced from PubChem (CID 6295862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).