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

C20H17N3OS — CID 828382

IUPAC(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylanilino)prop-2-enenitrile
SMILESCOc1ccc(-c2csc(/C(C#N)=C/Nc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C20H17N3OS/c1-14-3-7-17(8-4-14)22-12-16(11-21)20-23-19(13-25-20)15-5-9-18(24-2)10-6-15/h3-10,12-13,22H,1-2H3/b16-12+
InChIKeyOXKRUYNMGYICGX-FOWTUZBSSA-N
MW347.44 g/mol
LogP5.10
Rot. Bonds5

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

(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylanilino)prop-2-enenitrile (PubChem CID 828382) has the molecular formula C20H17N3OS and a molecular weight of 347.44 g/mol. Its IUPAC name is (E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylanilino)prop-2-enenitrile
PubChem CID828382
Molecular FormulaC20H17N3OS
Molecular Weight347.44 g/mol
Exact Mass347.11
IUPAC Name(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylanilino)prop-2-enenitrile
SMILESCOc1ccc(-c2csc(/C(C#N)=C/Nc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C20H17N3OS/c1-14-3-7-17(8-4-14)22-12-16(11-21)20-23-19(13-25-20)15-5-9-18(24-2)10-6-15/h3-10,12-13,22H,1-2H3/b16-12+
InChIKeyOXKRUYNMGYICGX-FOWTUZBSSA-N
XLogP5.10
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.44
LogP ≤ 55.10
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

(Z)-3-(4-methoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2057598
(Z)-3-(4-butoxyanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2253385
(E)-3-(4-chloroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2253295
3-(4-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3721609
3-(4-methoxyanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1352525
(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile
CID 6295862
3-(3,4-dimethylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 915843
3-(3-fluoroanilino)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1223317
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
(Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile
CID 2253162

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylanilino)prop-2-enenitrile?
The IUPAC name of (E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylanilino)prop-2-enenitrile (CID 828382) is (E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylanilino)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylanilino)prop-2-enenitrile?
The canonical SMILES for (E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylanilino)prop-2-enenitrile is COc1ccc(-c2csc(/C(C#N)=C/Nc3ccc(C)cc3)n2)cc1.
What is the InChIKey of (E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylanilino)prop-2-enenitrile?
The InChIKey is OXKRUYNMGYICGX-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H17N3OS/c1-14-3-7-17(8-4-14)22-12-16(11-21)20-23-19(13-25-20)15-5-9-18(24-2)10-6-15/h3-10,12-13,22H,1-2H3/b16-12+.
What are the key properties of (E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylanilino)prop-2-enenitrile?
(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylanilino)prop-2-enenitrile has a molecular weight of 347.44 g/mol, XLogP of 5.10, 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-(4-methylanilino)prop-2-enenitrile is sourced from PubChem (CID 828382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).