(Z)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile

C19H13Cl2N3OS — CID 98102638

IUPAC(Z)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile
SMILESCOc1ccc(N/C=C(/C#N)c2nc(-c3ccc(Cl)cc3Cl)cs2)cc1
InChIInChI=1S/C19H13Cl2N3OS/c1-25-15-5-3-14(4-6-15)23-10-12(9-22)19-24-18(11-26-19)16-7-2-13(20)8-17(16)21/h2-8,10-11,23H,1H3/b12-10-
InChIKeyYHVMLMPXYYXRPC-BENRWUELSA-N
MW402.31 g/mol
LogP6.10
Rot. Bonds5

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

(Z)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile (PubChem CID 98102638) has the molecular formula C19H13Cl2N3OS and a molecular weight of 402.31 g/mol. Its IUPAC name is (Z)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile
PubChem CID98102638
Molecular FormulaC19H13Cl2N3OS
Molecular Weight402.31 g/mol
Exact Mass401.02
IUPAC Name(Z)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile
SMILESCOc1ccc(N/C=C(/C#N)c2nc(-c3ccc(Cl)cc3Cl)cs2)cc1
InChIInChI=1S/C19H13Cl2N3OS/c1-25-15-5-3-14(4-6-15)23-10-12(9-22)19-24-18(11-26-19)16-7-2-13(20)8-17(16)21/h2-8,10-11,23H,1H3/b12-10-
InChIKeyYHVMLMPXYYXRPC-BENRWUELSA-N
XLogP6.10
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.31
LogP ≤ 56.10
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

3-[4-chloro-3-(trifluoromethyl)anilino]-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3279116
(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylanilino)prop-2-enenitrile
CID 828382
(Z)-3-(4-methoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2057598
2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile
CID 3361406
2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 3123539
3-(4-methoxyanilino)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3873006
4-O-ethyl 2-O-methyl 5-[[2-cyano-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 4671390
(Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile
CID 2253162
(E)-3-(4-chloroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2253295
3-(4-methoxyanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1352525
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,5-dimethoxyanilino)prop-2-enenitrile
CID 3480544
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyanilino)prop-2-enenitrile
CID 3453185

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile?
The IUPAC name of (Z)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile (CID 98102638) is (Z)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile is COc1ccc(N/C=C(/C#N)c2nc(-c3ccc(Cl)cc3Cl)cs2)cc1.
What is the InChIKey of (Z)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile?
The InChIKey is YHVMLMPXYYXRPC-BENRWUELSA-N. The full InChI is InChI=1S/C19H13Cl2N3OS/c1-25-15-5-3-14(4-6-15)23-10-12(9-22)19-24-18(11-26-19)16-7-2-13(20)8-17(16)21/h2-8,10-11,23H,1H3/b12-10-.
What are the key properties of (Z)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile?
(Z)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile has a molecular weight of 402.31 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile is sourced from PubChem (CID 98102638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).