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

C19H13ClN2OS — CID 4143661

IUPAC3-(3-chlorophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCOc1cccc(-c2csc(C(C#N)=Cc3cccc(Cl)c3)n2)c1
InChIInChI=1S/C19H13ClN2OS/c1-23-17-7-3-5-14(10-17)18-12-24-19(22-18)15(11-21)8-13-4-2-6-16(20)9-13/h2-10,12H,1H3
InChIKeyJRRLXAXCXXGEAG-UHFFFAOYSA-N
MW352.85 g/mol
LogP5.54
Rot. Bonds4

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

3-(3-chlorophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 4143661) has the molecular formula C19H13ClN2OS and a molecular weight of 352.85 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-chlorophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID4143661
Molecular FormulaC19H13ClN2OS
Molecular Weight352.85 g/mol
Exact Mass352.04
IUPAC Name3-(3-chlorophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCOc1cccc(-c2csc(C(C#N)=Cc3cccc(Cl)c3)n2)c1
InChIInChI=1S/C19H13ClN2OS/c1-23-17-7-3-5-14(10-17)18-12-24-19(22-18)15(11-21)8-13-4-2-6-16(20)9-13/h2-10,12H,1H3
InChIKeyJRRLXAXCXXGEAG-UHFFFAOYSA-N
XLogP5.54
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.85
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyphenyl)prop-2-enenitrile
CID 92910873
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyphenyl)prop-2-enenitrile
CID 2843151
3-(3-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2855900
2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile
CID 4102710
(Z)-3-(3-chlorophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7121310
(Z)-3-(3-chlorophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7121309
(Z)-3-(2-methoxyphenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18558310
(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 5334014
3-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 4288930
3-[3,4-bis(phenylmethoxy)phenyl]-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3805983
2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 3716381
(Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-chlorophenyl)prop-2-enenitrile
CID 7114906

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of 3-(3-chlorophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 4143661) is 3-(3-chlorophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for 3-(3-chlorophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for 3-(3-chlorophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is COc1cccc(-c2csc(C(C#N)=Cc3cccc(Cl)c3)n2)c1.
What is the InChIKey of 3-(3-chlorophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is JRRLXAXCXXGEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2OS/c1-23-17-7-3-5-14(10-17)18-12-24-19(22-18)15(11-21)8-13-4-2-6-16(20)9-13/h2-10,12H,1H3.
What are the key properties of 3-(3-chlorophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
3-(3-chlorophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 352.85 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 4143661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).