3-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile

C19H14N2OS — CID 4288930

IUPAC3-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCOc1ccc(C=C(C#N)c2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C19H14N2OS/c1-22-17-9-7-14(8-10-17)11-16(12-20)19-21-18(13-23-19)15-5-3-2-4-6-15/h2-11,13H,1H3
InChIKeyCSQWWKSPWPRKIS-UHFFFAOYSA-N
MW318.40 g/mol
LogP4.88
Rot. Bonds4

About 3-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile

3-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 4288930) has the molecular formula C19H14N2OS and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID4288930
Molecular FormulaC19H14N2OS
Molecular Weight318.40 g/mol
Exact Mass318.08
IUPAC Name3-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCOc1ccc(C=C(C#N)c2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C19H14N2OS/c1-22-17-9-7-14(8-10-17)11-16(12-20)19-21-18(13-23-19)15-5-3-2-4-6-15/h2-11,13H,1H3
InChIKeyCSQWWKSPWPRKIS-UHFFFAOYSA-N
XLogP4.88
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 54.88
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)-3-(4-methoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7308518
3-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 630432
(Z)-3-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5286444
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enenitrile
CID 2840675
3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2837945
(Z)-3-(4-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 20833627
3-(4-ethylphenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4192363
(Z)-3-(3,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 20851239
(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 5334014
(2Z,4Z)-4-bromo-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile
CID 2345996
(Z)-2-(4-phenyl-1,3-thiazol-2-yl)-3-pyridin-4-ylprop-2-enenitrile
CID 75409758
3-(4-phenylmethoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2848969

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of 3-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 4288930) is 3-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is COc1ccc(C=C(C#N)c2nc(-c3ccccc3)cs2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is CSQWWKSPWPRKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2OS/c1-22-17-9-7-14(8-10-17)11-16(12-20)19-21-18(13-23-19)15-5-3-2-4-6-15/h2-11,13H,1H3.
What are the key properties of 3-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
3-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 318.40 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 4288930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).