2-chloro-1,3-benzothiazole

C7H4ClNS — CID 11987

IUPAC2-chloro-1,3-benzothiazole
SMILESClc1nc2ccccc2s1
InChIInChI=1S/C7H4ClNS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H
InChIKeyBSQLQMLFTHJVKS-UHFFFAOYSA-N
MW169.64 g/mol
LogP2.95
Rot. Bonds

About 2-chloro-1,3-benzothiazole

2-chloro-1,3-benzothiazole (PubChem CID 11987) has the molecular formula C7H4ClNS and a molecular weight of 169.64 g/mol. Its IUPAC name is 2-chloro-1,3-benzothiazole.

Molecular Properties

Compound Name2-chloro-1,3-benzothiazole
PubChem CID11987
Molecular FormulaC7H4ClNS
Molecular Weight169.64 g/mol
Exact Mass168.98
IUPAC Name2-chloro-1,3-benzothiazole
SMILESClc1nc2ccccc2s1
InChIInChI=1S/C7H4ClNS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H
InChIKeyBSQLQMLFTHJVKS-UHFFFAOYSA-N
XLogP2.95
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.64
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-chloro-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3-benzothiazole?
The IUPAC name of 2-chloro-1,3-benzothiazole (CID 11987) is 2-chloro-1,3-benzothiazole.
What is the SMILES notation for 2-chloro-1,3-benzothiazole?
The canonical SMILES for 2-chloro-1,3-benzothiazole is Clc1nc2ccccc2s1.
What is the InChIKey of 2-chloro-1,3-benzothiazole?
The InChIKey is BSQLQMLFTHJVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H.
What are the key properties of 2-chloro-1,3-benzothiazole?
2-chloro-1,3-benzothiazole has a molecular weight of 169.64 g/mol, XLogP of 2.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3-benzothiazole is sourced from PubChem (CID 11987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).