2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzonitrile

C15H10ClN3S — CID 107106288

IUPAC2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C15H10ClN3S/c1-9-3-2-4-10(8-17)14(9)19-15-18-12-6-5-11(16)7-13(12)20-15/h2-7H,1H3,(H,18,19)
InChIKeyWBTQYEYZMCOMOL-UHFFFAOYSA-N
MW299.79 g/mol
LogP4.87
Rot. Bonds2

About 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzonitrile

2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzonitrile (PubChem CID 107106288) has the molecular formula C15H10ClN3S and a molecular weight of 299.79 g/mol. Its IUPAC name is 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzonitrile
PubChem CID107106288
Molecular FormulaC15H10ClN3S
Molecular Weight299.79 g/mol
Exact Mass299.03
IUPAC Name2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C15H10ClN3S/c1-9-3-2-4-10(8-17)14(9)19-15-18-12-6-5-11(16)7-13(12)20-15/h2-7H,1H3,(H,18,19)
InChIKeyWBTQYEYZMCOMOL-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

6-chloro-N-(2-ethyl-6-methylphenyl)-1,3-benzothiazol-2-amine
CID 79527732
4-chloro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile
CID 63516010
6-chloro-N-(2,6-diethylphenyl)-1,3-benzothiazol-2-amine
CID 79525572
2-(5-chloro-2-methylanilino)-3-methylbenzonitrile
CID 107106403
N-(2,6-dimethylphenyl)-6-fluoro-1,3-benzothiazol-2-amine
CID 79143552
2-[(6-amino-1,3-benzothiazol-2-yl)amino]-3-methoxybenzonitrile
CID 107466529
6-chloro-N-(3-fluoro-2-methylphenyl)-1,3-benzothiazol-2-amine
CID 79526478
5-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile
CID 107926862
6-chloro-N-(4-chlorophenyl)-1,3-benzothiazol-2-amine
CID 5044430
6-chloro-N-methyl-1,3-benzothiazol-2-amine
CID 10774358
6-chloro-N-(3-propan-2-ylphenyl)-1,3-benzothiazol-2-amine
CID 79528250
N-(5-bromo-2-methylphenyl)-6-chloro-1,3-benzothiazol-2-amine
CID 53414874

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzonitrile?
The IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzonitrile (CID 107106288) is 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzonitrile.
What is the SMILES notation for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzonitrile?
The canonical SMILES for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzonitrile is Cc1cccc(C#N)c1Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzonitrile?
The InChIKey is WBTQYEYZMCOMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3S/c1-9-3-2-4-10(8-17)14(9)19-15-18-12-6-5-11(16)7-13(12)20-15/h2-7H,1H3,(H,18,19).
What are the key properties of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzonitrile?
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzonitrile 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 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzonitrile is sourced from PubChem (CID 107106288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).