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

C20H16ClN3O2S — CID 3687208

IUPAC3-(4-chloro-2,5-dimethoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCOc1cc(NC=C(C#N)c2nc(-c3ccccc3)cs2)c(OC)cc1Cl
InChIInChI=1S/C20H16ClN3O2S/c1-25-18-9-16(19(26-2)8-15(18)21)23-11-14(10-22)20-24-17(12-27-20)13-6-4-3-5-7-13/h3-9,11-12,23H,1-2H3
InChIKeyCBCQKKWLAGUASP-UHFFFAOYSA-N
MW397.89 g/mol
LogP5.46
Rot. Bonds6

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

3-(4-chloro-2,5-dimethoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 3687208) has the molecular formula C20H16ClN3O2S and a molecular weight of 397.89 g/mol. Its IUPAC name is 3-(4-chloro-2,5-dimethoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-chloro-2,5-dimethoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID3687208
Molecular FormulaC20H16ClN3O2S
Molecular Weight397.89 g/mol
Exact Mass397.07
IUPAC Name3-(4-chloro-2,5-dimethoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCOc1cc(NC=C(C#N)c2nc(-c3ccccc3)cs2)c(OC)cc1Cl
InChIInChI=1S/C20H16ClN3O2S/c1-25-18-9-16(19(26-2)8-15(18)21)23-11-14(10-22)20-24-17(12-27-20)13-6-4-3-5-7-13/h3-9,11-12,23H,1-2H3
InChIKeyCBCQKKWLAGUASP-UHFFFAOYSA-N
XLogP5.46
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.89
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-acetyl-4,5-dimethoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 1390446
(E)-3-(4-chloro-2,5-dimethoxyanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8812524
3-(2-methoxy-4-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3811561
3-(5-chloro-2-methoxyanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3730153
(E)-3-(2-chloroanilino)-2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2856361
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,5-dimethoxyanilino)prop-2-enenitrile
CID 3480544
methyl 2-[[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-4,5-dimethoxybenzoate
CID 3523867
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[(2-methoxydibenzofuran-3-yl)amino]prop-2-enenitrile
CID 6294150
(Z)-3-(4-methoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2057598
3-(2,4-dimethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3716941
(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-(3,4,5-trimethoxyanilino)prop-2-enenitrile
CID 3453185

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2,5-dimethoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of 3-(4-chloro-2,5-dimethoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 3687208) is 3-(4-chloro-2,5-dimethoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-chloro-2,5-dimethoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-(4-chloro-2,5-dimethoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is COc1cc(NC=C(C#N)c2nc(-c3ccccc3)cs2)c(OC)cc1Cl.
What is the InChIKey of 3-(4-chloro-2,5-dimethoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is CBCQKKWLAGUASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2S/c1-25-18-9-16(19(26-2)8-15(18)21)23-11-14(10-22)20-24-17(12-27-20)13-6-4-3-5-7-13/h3-9,11-12,23H,1-2H3.
What are the key properties of 3-(4-chloro-2,5-dimethoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
3-(4-chloro-2,5-dimethoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 397.89 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2,5-dimethoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 3687208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).