4-(2-chloroethyl)-3H-1,3-benzothiazol-2-one

C9H8ClNOS — CID 57324508

IUPAC4-(2-chloroethyl)-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(CCCl)cccc2s1
InChIInChI=1S/C9H8ClNOS/c10-5-4-6-2-1-3-7-8(6)11-9(12)13-7/h1-3H,4-5H2,(H,11,12)
InChIKeyLIASUTVOFOSNSV-UHFFFAOYSA-N
MW213.69 g/mol
LogP2.37
Rot. Bonds2

About 4-(2-chloroethyl)-3H-1,3-benzothiazol-2-one

4-(2-chloroethyl)-3H-1,3-benzothiazol-2-one (PubChem CID 57324508) has the molecular formula C9H8ClNOS and a molecular weight of 213.69 g/mol. Its IUPAC name is 4-(2-chloroethyl)-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4-(2-chloroethyl)-3H-1,3-benzothiazol-2-one
PubChem CID57324508
Molecular FormulaC9H8ClNOS
Molecular Weight213.69 g/mol
Exact Mass213.00
IUPAC Name4-(2-chloroethyl)-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(CCCl)cccc2s1
InChIInChI=1S/C9H8ClNOS/c10-5-4-6-2-1-3-7-8(6)11-9(12)13-7/h1-3H,4-5H2,(H,11,12)
InChIKeyLIASUTVOFOSNSV-UHFFFAOYSA-N
XLogP2.37
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.69
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-(2-chloroethyl)-3H-1,3-benzothiazol-2-one 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 4-(2-chloroethyl)-3H-1,3-benzothiazol-2-one?
The IUPAC name of 4-(2-chloroethyl)-3H-1,3-benzothiazol-2-one (CID 57324508) is 4-(2-chloroethyl)-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 4-(2-chloroethyl)-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 4-(2-chloroethyl)-3H-1,3-benzothiazol-2-one is O=c1[nH]c2c(CCCl)cccc2s1.
What is the InChIKey of 4-(2-chloroethyl)-3H-1,3-benzothiazol-2-one?
The InChIKey is LIASUTVOFOSNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNOS/c10-5-4-6-2-1-3-7-8(6)11-9(12)13-7/h1-3H,4-5H2,(H,11,12).
What are the key properties of 4-(2-chloroethyl)-3H-1,3-benzothiazol-2-one?
4-(2-chloroethyl)-3H-1,3-benzothiazol-2-one has a molecular weight of 213.69 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 57324508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).