4-chloro-3-ethyl-1,3-benzothiazol-2-one

C9H8ClNOS — CID 676574

IUPAC4-chloro-3-ethyl-1,3-benzothiazol-2-one
SMILESCCn1c(=O)sc2cccc(Cl)c21
InChIInChI=1S/C9H8ClNOS/c1-2-11-8-6(10)4-3-5-7(8)13-9(11)12/h3-5H,2H2,1H3
InChIKeyLDELBJIBUBHFQV-UHFFFAOYSA-N
MW213.69 g/mol
LogP2.74
Rot. Bonds1

About 4-chloro-3-ethyl-1,3-benzothiazol-2-one

4-chloro-3-ethyl-1,3-benzothiazol-2-one (PubChem CID 676574) has the molecular formula C9H8ClNOS and a molecular weight of 213.69 g/mol. Its IUPAC name is 4-chloro-3-ethyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4-chloro-3-ethyl-1,3-benzothiazol-2-one
PubChem CID676574
Molecular FormulaC9H8ClNOS
Molecular Weight213.69 g/mol
Exact Mass213.00
IUPAC Name4-chloro-3-ethyl-1,3-benzothiazol-2-one
SMILESCCn1c(=O)sc2cccc(Cl)c21
InChIInChI=1S/C9H8ClNOS/c1-2-11-8-6(10)4-3-5-7(8)13-9(11)12/h3-5H,2H2,1H3
InChIKeyLDELBJIBUBHFQV-UHFFFAOYSA-N
XLogP2.74
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.69
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benazolin
CID 19662
Benazolin-ethyl
CID 3034351
Chlobenthiazone
CID 173964
3-(2-Chloro-ethyl)-3H-benzothiazol-2-one
CID 272711
3-[4-(Azepan-1-yl)butyl]-5-chloro-1,3-benzothiazol-2-one
CID 155515129
4-chlorobenzothiazol-2(3H)-one
CID 94494
3-Allyl-2,3-dihydro-1,3-benzothiazol-2-one
CID 2801692
3-[2-(Azepan-1-yl)ethyl]-5-chloro-1,3-benzothiazol-2-one
CID 155528147
3-[3-(Azepan-1-yl)propyl]-5-chloro-1,3-benzothiazol-2-one
CID 155565622
Benazolin-potassium
CID 23703973
6-Chloro-3-ethylbenzo[d]thiazol-2(3H)-one
CID 268116
2(3H)-Benzothiazolone, 3-ethyl-
CID 12280564

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-ethyl-1,3-benzothiazol-2-one?
The IUPAC name of 4-chloro-3-ethyl-1,3-benzothiazol-2-one (CID 676574) is 4-chloro-3-ethyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 4-chloro-3-ethyl-1,3-benzothiazol-2-one?
The canonical SMILES for 4-chloro-3-ethyl-1,3-benzothiazol-2-one is CCn1c(=O)sc2cccc(Cl)c21.
What is the InChIKey of 4-chloro-3-ethyl-1,3-benzothiazol-2-one?
The InChIKey is LDELBJIBUBHFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNOS/c1-2-11-8-6(10)4-3-5-7(8)13-9(11)12/h3-5H,2H2,1H3.
What are the key properties of 4-chloro-3-ethyl-1,3-benzothiazol-2-one?
4-chloro-3-ethyl-1,3-benzothiazol-2-one has a molecular weight of 213.69 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-ethyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 676574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).