2-[1-(3,4-dichloro-1,2-thiazol-5-yl)ethenylamino]benzonitrile

C12H7Cl2N3S — CID 89376270

IUPAC2-[1-(3,4-dichloro-1,2-thiazol-5-yl)ethenylamino]benzonitrile
SMILESC=C(Nc1ccccc1C#N)c1snc(Cl)c1Cl
InChIInChI=1S/C12H7Cl2N3S/c1-7(11-10(13)12(14)17-18-11)16-9-5-3-2-4-8(9)6-15/h2-5,16H,1H2
InChIKeyBGMDVOHEPXRRGH-UHFFFAOYSA-N
MW296.18 g/mol
LogP4.40
Rot. Bonds3

About 2-[1-(3,4-dichloro-1,2-thiazol-5-yl)ethenylamino]benzonitrile

2-[1-(3,4-dichloro-1,2-thiazol-5-yl)ethenylamino]benzonitrile (PubChem CID 89376270) has the molecular formula C12H7Cl2N3S and a molecular weight of 296.18 g/mol. Its IUPAC name is 2-[1-(3,4-dichloro-1,2-thiazol-5-yl)ethenylamino]benzonitrile.

Molecular Properties

Compound Name2-[1-(3,4-dichloro-1,2-thiazol-5-yl)ethenylamino]benzonitrile
PubChem CID89376270
Molecular FormulaC12H7Cl2N3S
Molecular Weight296.18 g/mol
Exact Mass294.97
IUPAC Name2-[1-(3,4-dichloro-1,2-thiazol-5-yl)ethenylamino]benzonitrile
SMILESC=C(Nc1ccccc1C#N)c1snc(Cl)c1Cl
InChIInChI=1S/C12H7Cl2N3S/c1-7(11-10(13)12(14)17-18-11)16-9-5-3-2-4-8(9)6-15/h2-5,16H,1H2
InChIKeyBGMDVOHEPXRRGH-UHFFFAOYSA-N
XLogP4.40
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.18
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dichloro-1,2-thiazol-5-yl)ethenylamino]benzonitrile?
The IUPAC name of 2-[1-(3,4-dichloro-1,2-thiazol-5-yl)ethenylamino]benzonitrile (CID 89376270) is 2-[1-(3,4-dichloro-1,2-thiazol-5-yl)ethenylamino]benzonitrile.
What is the SMILES notation for 2-[1-(3,4-dichloro-1,2-thiazol-5-yl)ethenylamino]benzonitrile?
The canonical SMILES for 2-[1-(3,4-dichloro-1,2-thiazol-5-yl)ethenylamino]benzonitrile is C=C(Nc1ccccc1C#N)c1snc(Cl)c1Cl.
What is the InChIKey of 2-[1-(3,4-dichloro-1,2-thiazol-5-yl)ethenylamino]benzonitrile?
The InChIKey is BGMDVOHEPXRRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2N3S/c1-7(11-10(13)12(14)17-18-11)16-9-5-3-2-4-8(9)6-15/h2-5,16H,1H2.
What are the key properties of 2-[1-(3,4-dichloro-1,2-thiazol-5-yl)ethenylamino]benzonitrile?
2-[1-(3,4-dichloro-1,2-thiazol-5-yl)ethenylamino]benzonitrile has a molecular weight of 296.18 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dichloro-1,2-thiazol-5-yl)ethenylamino]benzonitrile is sourced from PubChem (CID 89376270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).