(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile

C21H17ClN2O3S — CID 110531656

IUPAC(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(OC)c(OC)cc1/C=C(/C#N)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C21H17ClN2O3S/c1-25-18-10-20(27-3)19(26-2)9-14(18)8-15(11-23)21-24-17(12-28-21)13-4-6-16(22)7-5-13/h4-10,12H,1-3H3/b15-8-
InChIKeyDGLPMKABMGNWHL-NVNXTCNLSA-N
MW412.90 g/mol
LogP5.55
Rot. Bonds6

About (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile

(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 110531656) has the molecular formula C21H17ClN2O3S and a molecular weight of 412.90 g/mol. Its IUPAC name is (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
PubChem CID110531656
Molecular FormulaC21H17ClN2O3S
Molecular Weight412.90 g/mol
Exact Mass412.06
IUPAC Name(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(OC)c(OC)cc1/C=C(/C#N)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C21H17ClN2O3S/c1-25-18-10-20(27-3)19(26-2)9-14(18)8-15(11-23)21-24-17(12-28-21)13-4-6-16(22)7-5-13/h4-10,12H,1-3H3/b15-8-
InChIKeyDGLPMKABMGNWHL-NVNXTCNLSA-N
XLogP5.55
TPSA64.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.90
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 4311640
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 6062144
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyanilino)prop-2-enenitrile
CID 3453185
(E)-3-(2,5-dimethoxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5335420
(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enenitrile
CID 110531810
(Z)-3-(2-chlorophenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7065422
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enenitrile
CID 2856278
(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethoxy-4-propoxyphenyl)prop-2-enenitrile
CID 110530315
(E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 135651694
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,5-dimethoxyanilino)prop-2-enenitrile
CID 3480544
3-(2,4-dimethoxyphenyl)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3533411

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile (CID 110531656) is (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile is COc1cc(OC)c(OC)cc1/C=C(/C#N)c1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile?
The InChIKey is DGLPMKABMGNWHL-NVNXTCNLSA-N. The full InChI is InChI=1S/C21H17ClN2O3S/c1-25-18-10-20(27-3)19(26-2)9-14(18)8-15(11-23)21-24-17(12-28-21)13-4-6-16(22)7-5-13/h4-10,12H,1-3H3/b15-8-.
What are the key properties of (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile?
(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile has a molecular weight of 412.90 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 110531656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).