3-chloro-4-[(7-chloro-1,3-benzothiazol-2-yl)amino]benzonitrile

C14H7Cl2N3S — CID 107809136

IUPAC3-chloro-4-[(7-chloro-1,3-benzothiazol-2-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc3cccc(Cl)c3s2)c(Cl)c1
InChIInChI=1S/C14H7Cl2N3S/c15-9-2-1-3-12-13(9)20-14(19-12)18-11-5-4-8(7-17)6-10(11)16/h1-6H,(H,18,19)
InChIKeyZDVKSIXJJROQCG-UHFFFAOYSA-N
MW320.20 g/mol
LogP5.22
Rot. Bonds2

About 3-chloro-4-[(7-chloro-1,3-benzothiazol-2-yl)amino]benzonitrile

3-chloro-4-[(7-chloro-1,3-benzothiazol-2-yl)amino]benzonitrile (PubChem CID 107809136) has the molecular formula C14H7Cl2N3S and a molecular weight of 320.20 g/mol. Its IUPAC name is 3-chloro-4-[(7-chloro-1,3-benzothiazol-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(7-chloro-1,3-benzothiazol-2-yl)amino]benzonitrile
PubChem CID107809136
Molecular FormulaC14H7Cl2N3S
Molecular Weight320.20 g/mol
Exact Mass318.97
IUPAC Name3-chloro-4-[(7-chloro-1,3-benzothiazol-2-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc3cccc(Cl)c3s2)c(Cl)c1
InChIInChI=1S/C14H7Cl2N3S/c15-9-2-1-3-12-13(9)20-14(19-12)18-11-5-4-8(7-17)6-10(11)16/h1-6H,(H,18,19)
InChIKeyZDVKSIXJJROQCG-UHFFFAOYSA-N
XLogP5.22
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.20
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(7-chloro-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile
CID 62268603
7-chloro-N-(3-chloro-2-methylphenyl)-1,3-benzothiazol-2-amine
CID 43306599
3-chloro-4-[(6-fluoro-2-pyridinyl)amino]benzonitrile
CID 107809583
4-[(6-bromo-2-pyridinyl)amino]-3-chlorobenzonitrile
CID 107809610
N-(2-bromo-5-fluorophenyl)-7-chloro-1,3-benzothiazol-2-amine
CID 107637503
5-acetyl-2-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid
CID 107810511
7-chloro-N-(2,3,5,6-tetrafluorophenyl)-1,3-benzothiazol-2-amine
CID 107645443
6-(2-chloro-4-cyanoanilino)pyridine-2-carboxylic acid
CID 107808831
3-chloro-4-(3-chloroanilino)benzonitrile
CID 63510074
7-chloro-N-methyl-1,3-benzothiazol-2-amine
CID 14988135
4-(1,3-benzothiazol-2-ylmethylamino)-3-chlorobenzonitrile
CID 107807802
7-chloro-N-(3-chloro-4-fluorophenyl)-1,3-benzothiazol-2-amine
CID 43306199

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(7-chloro-1,3-benzothiazol-2-yl)amino]benzonitrile?
The IUPAC name of 3-chloro-4-[(7-chloro-1,3-benzothiazol-2-yl)amino]benzonitrile (CID 107809136) is 3-chloro-4-[(7-chloro-1,3-benzothiazol-2-yl)amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(7-chloro-1,3-benzothiazol-2-yl)amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[(7-chloro-1,3-benzothiazol-2-yl)amino]benzonitrile is N#Cc1ccc(Nc2nc3cccc(Cl)c3s2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(7-chloro-1,3-benzothiazol-2-yl)amino]benzonitrile?
The InChIKey is ZDVKSIXJJROQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2N3S/c15-9-2-1-3-12-13(9)20-14(19-12)18-11-5-4-8(7-17)6-10(11)16/h1-6H,(H,18,19).
What are the key properties of 3-chloro-4-[(7-chloro-1,3-benzothiazol-2-yl)amino]benzonitrile?
3-chloro-4-[(7-chloro-1,3-benzothiazol-2-yl)amino]benzonitrile has a molecular weight of 320.20 g/mol, XLogP of 5.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(7-chloro-1,3-benzothiazol-2-yl)amino]benzonitrile is sourced from PubChem (CID 107809136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).