3-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]benzonitrile

C16H8Cl2N2S — CID 81495135

IUPAC3-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2csc(-c3ccc(Cl)c(Cl)c3)n2)c1
InChIInChI=1S/C16H8Cl2N2S/c17-13-5-4-12(7-14(13)18)16-20-15(9-21-16)11-3-1-2-10(6-11)8-19/h1-7,9H
InChIKeyMMXNWAHOXBOXBA-UHFFFAOYSA-N
MW331.23 g/mol
LogP5.66
Rot. Bonds2

About 3-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]benzonitrile

3-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]benzonitrile (PubChem CID 81495135) has the molecular formula C16H8Cl2N2S and a molecular weight of 331.23 g/mol. Its IUPAC name is 3-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]benzonitrile
PubChem CID81495135
Molecular FormulaC16H8Cl2N2S
Molecular Weight331.23 g/mol
Exact Mass329.98
IUPAC Name3-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2csc(-c3ccc(Cl)c(Cl)c3)n2)c1
InChIInChI=1S/C16H8Cl2N2S/c17-13-5-4-12(7-14(13)18)16-20-15(9-21-16)11-3-1-2-10(6-11)8-19/h1-7,9H
InChIKeyMMXNWAHOXBOXBA-UHFFFAOYSA-N
XLogP5.66
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.23
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-phenyl-1,3-thiazol-4-yl)benzonitrile
CID 55219786
3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]benzonitrile
CID 63152333
3-(2-chloro-1,3-thiazol-4-yl)benzonitrile
CID 63990563
3-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]benzonitrile
CID 63152144
5-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)benzoic acid
CID 89470545
3-[2-(3-ethyl-2-pyridinyl)-1,3-thiazol-4-yl]benzonitrile
CID 82733378
2-(3-chloro-4-cyanophenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 86679856
3-[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]aniline
CID 43667919
N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-cyanobenzamide
CID 108748379
4-(3,4-dichlorophenyl)-2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole
CID 2742426
3-cyano-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 122286155
4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 1473794

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 3-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]benzonitrile (CID 81495135) is 3-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 3-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]benzonitrile is N#Cc1cccc(-c2csc(-c3ccc(Cl)c(Cl)c3)n2)c1.
What is the InChIKey of 3-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is MMXNWAHOXBOXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2N2S/c17-13-5-4-12(7-14(13)18)16-20-15(9-21-16)11-3-1-2-10(6-11)8-19/h1-7,9H.
What are the key properties of 3-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]benzonitrile?
3-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 331.23 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 81495135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).