4-chloro-1,3-benzothiazole

C7H4ClNS — CID 10821026

IUPAC4-chloro-1,3-benzothiazole
SMILESClc1cccc2scnc12
InChIInChI=1S/C7H4ClNS/c8-5-2-1-3-6-7(5)9-4-10-6/h1-4H
InChIKeyIFEPGHPDQJOYGG-UHFFFAOYSA-N
MW169.64 g/mol
LogP2.95
Rot. Bonds

About 4-chloro-1,3-benzothiazole

4-chloro-1,3-benzothiazole (PubChem CID 10821026) has the molecular formula C7H4ClNS and a molecular weight of 169.64 g/mol. Its IUPAC name is 4-chloro-1,3-benzothiazole.

Molecular Properties

Compound Name4-chloro-1,3-benzothiazole
PubChem CID10821026
Molecular FormulaC7H4ClNS
Molecular Weight169.64 g/mol
Exact Mass168.98
IUPAC Name4-chloro-1,3-benzothiazole
SMILESClc1cccc2scnc12
InChIInChI=1S/C7H4ClNS/c8-5-2-1-3-6-7(5)9-4-10-6/h1-4H
InChIKeyIFEPGHPDQJOYGG-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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,3-benzothiazole?
The IUPAC name of 4-chloro-1,3-benzothiazole (CID 10821026) is 4-chloro-1,3-benzothiazole.
What is the SMILES notation for 4-chloro-1,3-benzothiazole?
The canonical SMILES for 4-chloro-1,3-benzothiazole is Clc1cccc2scnc12.
What is the InChIKey of 4-chloro-1,3-benzothiazole?
The InChIKey is IFEPGHPDQJOYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNS/c8-5-2-1-3-6-7(5)9-4-10-6/h1-4H.
What are the key properties of 4-chloro-1,3-benzothiazole?
4-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 4-chloro-1,3-benzothiazole is sourced from PubChem (CID 10821026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).