2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4-dimethoxyphenyl)prop-2-enenitrile

C20H15ClN2O2S — CID 4311640

IUPAC2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(C=C(C#N)c2nc(-c3ccc(Cl)cc3)cs2)c(OC)c1
InChIInChI=1S/C20H15ClN2O2S/c1-24-17-8-5-14(19(10-17)25-2)9-15(11-22)20-23-18(12-26-20)13-3-6-16(21)7-4-13/h3-10,12H,1-2H3
InChIKeyUNROIKIVNBHODL-UHFFFAOYSA-N
MW382.87 g/mol
LogP5.54
Rot. Bonds5

About 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4-dimethoxyphenyl)prop-2-enenitrile

2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4-dimethoxyphenyl)prop-2-enenitrile (PubChem CID 4311640) has the molecular formula C20H15ClN2O2S and a molecular weight of 382.87 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4-dimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
PubChem CID4311640
Molecular FormulaC20H15ClN2O2S
Molecular Weight382.87 g/mol
Exact Mass382.05
IUPAC Name2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(C=C(C#N)c2nc(-c3ccc(Cl)cc3)cs2)c(OC)c1
InChIInChI=1S/C20H15ClN2O2S/c1-24-17-8-5-14(19(10-17)25-2)9-15(11-22)20-23-18(12-26-20)13-3-6-16(21)7-4-13/h3-10,12H,1-2H3
InChIKeyUNROIKIVNBHODL-UHFFFAOYSA-N
XLogP5.54
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.87
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 110531656
3-(2,4-dimethoxyphenyl)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3533411
(Z)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 20994922
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,5-dimethoxyanilino)prop-2-enenitrile
CID 3480544
(E)-3-(2,5-dimethoxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5335420
3-(2,4-dimethoxyphenyl)-2-[4-(9H-fluoren-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4829307
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 6062144
3-(2,3-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4148338
(Z)-3-(2-methoxyphenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18558310
(Z)-3-(2-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18558343
3-(5-methoxyfuran-2-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2837449
(E)-3-(5-methoxyfuran-2-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6044745

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4-dimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4-dimethoxyphenyl)prop-2-enenitrile (CID 4311640) is 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4-dimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4-dimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4-dimethoxyphenyl)prop-2-enenitrile is COc1ccc(C=C(C#N)c2nc(-c3ccc(Cl)cc3)cs2)c(OC)c1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4-dimethoxyphenyl)prop-2-enenitrile?
The InChIKey is UNROIKIVNBHODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O2S/c1-24-17-8-5-14(19(10-17)25-2)9-15(11-22)20-23-18(12-26-20)13-3-6-16(21)7-4-13/h3-10,12H,1-2H3.
What are the key properties of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4-dimethoxyphenyl)prop-2-enenitrile?
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4-dimethoxyphenyl)prop-2-enenitrile has a molecular weight of 382.87 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4-dimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 4311640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).