4-chloro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile

C15H10ClN3S — CID 63516010

IUPAC4-chloro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile
SMILESCc1ccc2nc(Nc3cc(Cl)ccc3C#N)sc2c1
InChIInChI=1S/C15H10ClN3S/c1-9-2-5-12-14(6-9)20-15(18-12)19-13-7-11(16)4-3-10(13)8-17/h2-7H,1H3,(H,18,19)
InChIKeyOJBOVSOCAUMPLK-UHFFFAOYSA-N
MW299.79 g/mol
LogP4.87
Rot. Bonds2

About 4-chloro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile

4-chloro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile (PubChem CID 63516010) has the molecular formula C15H10ClN3S and a molecular weight of 299.79 g/mol. Its IUPAC name is 4-chloro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile
PubChem CID63516010
Molecular FormulaC15H10ClN3S
Molecular Weight299.79 g/mol
Exact Mass299.03
IUPAC Name4-chloro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile
SMILESCc1ccc2nc(Nc3cc(Cl)ccc3C#N)sc2c1
InChIInChI=1S/C15H10ClN3S/c1-9-2-5-12-14(6-9)20-15(18-12)19-13-7-11(16)4-3-10(13)8-17/h2-7H,1H3,(H,18,19)
InChIKeyOJBOVSOCAUMPLK-UHFFFAOYSA-N
XLogP4.87
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.79
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile
CID 107926862
6-chloro-N-(2-fluoro-5-methylphenyl)-1,3-benzothiazol-2-amine
CID 79528338
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzonitrile
CID 107106288
N-(2-chloro-5-methylphenyl)-6-methyl-1,3-benzothiazol-2-amine
CID 107637469
6-methyl-N-(2,4,5-trichlorophenyl)-1,3-benzothiazol-2-amine
CID 78908955
6-chloro-N-(5-chloro-2-fluorophenyl)-1,3-benzothiazol-2-amine
CID 79527911
6-chloro-N-(2,5-dichlorophenyl)-1,3-benzothiazol-2-amine
CID 79528843
4-chloro-2-[(4-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 55219904
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-methylbenzenecarbothioamide
CID 63515168
N-(4-bromo-2,3-dichlorophenyl)-6-methyl-1,3-benzothiazol-2-amine
CID 107791695
N-(2-bromo-5-chlorophenyl)-6-chloro-1,3-benzothiazol-2-amine
CID 81274899
6-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidine-4-carbonitrile
CID 107543341

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile?
The IUPAC name of 4-chloro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile (CID 63516010) is 4-chloro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile?
The canonical SMILES for 4-chloro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile is Cc1ccc2nc(Nc3cc(Cl)ccc3C#N)sc2c1.
What is the InChIKey of 4-chloro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile?
The InChIKey is OJBOVSOCAUMPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3S/c1-9-2-5-12-14(6-9)20-15(18-12)19-13-7-11(16)4-3-10(13)8-17/h2-7H,1H3,(H,18,19).
What are the key properties of 4-chloro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile?
4-chloro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile has a molecular weight of 299.79 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile is sourced from PubChem (CID 63516010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).