(E)-3-(2-acetyl-4,5-dimethoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile

C22H19N3O3S — CID 1390446

IUPAC(E)-3-(2-acetyl-4,5-dimethoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCOc1cc(N/C=C(\C#N)c2nc(-c3ccccc3)cs2)c(C(C)=O)cc1OC
InChIInChI=1S/C22H19N3O3S/c1-14(26)17-9-20(27-2)21(28-3)10-18(17)24-12-16(11-23)22-25-19(13-29-22)15-7-5-4-6-8-15/h4-10,12-13,24H,1-3H3/b16-12+
InChIKeyNYAPQXSQTNWETH-FOWTUZBSSA-N
MW405.48 g/mol
LogP5.01
Rot. Bonds7

About (E)-3-(2-acetyl-4,5-dimethoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-(2-acetyl-4,5-dimethoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 1390446) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is (E)-3-(2-acetyl-4,5-dimethoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2-acetyl-4,5-dimethoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID1390446
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name(E)-3-(2-acetyl-4,5-dimethoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCOc1cc(N/C=C(\C#N)c2nc(-c3ccccc3)cs2)c(C(C)=O)cc1OC
InChIInChI=1S/C22H19N3O3S/c1-14(26)17-9-20(27-2)21(28-3)10-18(17)24-12-16(11-23)22-25-19(13-29-22)15-7-5-4-6-8-15/h4-10,12-13,24H,1-3H3/b16-12+
InChIKeyNYAPQXSQTNWETH-FOWTUZBSSA-N
XLogP5.01
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.48
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-2,5-dimethoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3687208
methyl 2-[[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-4,5-dimethoxybenzoate
CID 3523867
3-(2-methoxy-4-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3811561
(Z)-3-(4-methoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2057598
3-(2-ethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3823570
3-(5-chloro-2-methoxyanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3730153
(Z)-3-(3,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 20851239
3-(2,4-dimethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3716941
(E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)prop-2-enenitrile
CID 6149354
(Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)prop-2-enenitrile
CID 51399845
(E)-3-(2-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6091876
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,5-dimethoxyanilino)prop-2-enenitrile
CID 3480544

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-acetyl-4,5-dimethoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2-acetyl-4,5-dimethoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 1390446) is (E)-3-(2-acetyl-4,5-dimethoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2-acetyl-4,5-dimethoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2-acetyl-4,5-dimethoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is COc1cc(N/C=C(\C#N)c2nc(-c3ccccc3)cs2)c(C(C)=O)cc1OC.
What is the InChIKey of (E)-3-(2-acetyl-4,5-dimethoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is NYAPQXSQTNWETH-FOWTUZBSSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-14(26)17-9-20(27-2)21(28-3)10-18(17)24-12-16(11-23)22-25-19(13-29-22)15-7-5-4-6-8-15/h4-10,12-13,24H,1-3H3/b16-12+.
What are the key properties of (E)-3-(2-acetyl-4,5-dimethoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
(E)-3-(2-acetyl-4,5-dimethoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 405.48 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-acetyl-4,5-dimethoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 1390446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).