3-(2-chlorophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile

C16H9ClN2S2 — CID 2753853

IUPAC3-(2-chlorophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESN#CC(=Cc1ccccc1Cl)c1nc(-c2cccs2)cs1
InChIInChI=1S/C16H9ClN2S2/c17-13-5-2-1-4-11(13)8-12(9-18)16-19-14(10-21-16)15-6-3-7-20-15/h1-8,10H
InChIKeyWHNBIADAVYMAQI-UHFFFAOYSA-N
MW328.85 g/mol
LogP5.59
Rot. Bonds3

About 3-(2-chlorophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile

3-(2-chlorophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 2753853) has the molecular formula C16H9ClN2S2 and a molecular weight of 328.85 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2-chlorophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID2753853
Molecular FormulaC16H9ClN2S2
Molecular Weight328.85 g/mol
Exact Mass327.99
IUPAC Name3-(2-chlorophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESN#CC(=Cc1ccccc1Cl)c1nc(-c2cccs2)cs1
InChIInChI=1S/C16H9ClN2S2/c17-13-5-2-1-4-11(13)8-12(9-18)16-19-14(10-21-16)15-6-3-7-20-15/h1-8,10H
InChIKeyWHNBIADAVYMAQI-UHFFFAOYSA-N
XLogP5.59
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.85
LogP ≤ 55.59
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-(2-chlorophenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7065422
(E)-3-(2-chlorophenyl)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18864266
(Z)-3-(3-chloro-4-hydroxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 136822109
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)prop-2-enenitrile
CID 3118456
(Z)-3-(1-methylindol-3-yl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110536012
(Z)-3-(2-chlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7289830
3-(2-chloro-7-methoxyquinolin-3-yl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2840567
3-(2-chloro-6-methoxyquinolin-3-yl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2840699
(Z)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110534632
(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110532290
(E)-3-(2,3-dichlorophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6021171
(Z)-3-(2,3-dichlorophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7121360

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of 3-(2-chlorophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 2753853) is 3-(2-chlorophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(2-chlorophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-(2-chlorophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile is N#CC(=Cc1ccccc1Cl)c1nc(-c2cccs2)cs1.
What is the InChIKey of 3-(2-chlorophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is WHNBIADAVYMAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2S2/c17-13-5-2-1-4-11(13)8-12(9-18)16-19-14(10-21-16)15-6-3-7-20-15/h1-8,10H.
What are the key properties of 3-(2-chlorophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?
3-(2-chlorophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 328.85 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 2753853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).