2-(3-chloro-2,4-difluorophenyl)-1,2-benzothiazol-3-one

C13H6ClF2NOS — CID 22416256

IUPAC2-(3-chloro-2,4-difluorophenyl)-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1-c1ccc(F)c(Cl)c1F
InChIInChI=1S/C13H6ClF2NOS/c14-11-8(15)5-6-9(12(11)16)17-13(18)7-3-1-2-4-10(7)19-17/h1-6H
InChIKeyNAHUZAFUEBKFRV-UHFFFAOYSA-N
MW297.71 g/mol
LogP3.98
Rot. Bonds1

About 2-(3-chloro-2,4-difluorophenyl)-1,2-benzothiazol-3-one

2-(3-chloro-2,4-difluorophenyl)-1,2-benzothiazol-3-one (PubChem CID 22416256) has the molecular formula C13H6ClF2NOS and a molecular weight of 297.71 g/mol. Its IUPAC name is 2-(3-chloro-2,4-difluorophenyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(3-chloro-2,4-difluorophenyl)-1,2-benzothiazol-3-one
PubChem CID22416256
Molecular FormulaC13H6ClF2NOS
Molecular Weight297.71 g/mol
Exact Mass296.98
IUPAC Name2-(3-chloro-2,4-difluorophenyl)-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1-c1ccc(F)c(Cl)c1F
InChIInChI=1S/C13H6ClF2NOS/c14-11-8(15)5-6-9(12(11)16)17-13(18)7-3-1-2-4-10(7)19-17/h1-6H
InChIKeyNAHUZAFUEBKFRV-UHFFFAOYSA-N
XLogP3.98
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.71
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2,4-difluorophenyl)-1,2-benzothiazol-3-one?
The IUPAC name of 2-(3-chloro-2,4-difluorophenyl)-1,2-benzothiazol-3-one (CID 22416256) is 2-(3-chloro-2,4-difluorophenyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(3-chloro-2,4-difluorophenyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(3-chloro-2,4-difluorophenyl)-1,2-benzothiazol-3-one is O=c1c2ccccc2sn1-c1ccc(F)c(Cl)c1F.
What is the InChIKey of 2-(3-chloro-2,4-difluorophenyl)-1,2-benzothiazol-3-one?
The InChIKey is NAHUZAFUEBKFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF2NOS/c14-11-8(15)5-6-9(12(11)16)17-13(18)7-3-1-2-4-10(7)19-17/h1-6H.
What are the key properties of 2-(3-chloro-2,4-difluorophenyl)-1,2-benzothiazol-3-one?
2-(3-chloro-2,4-difluorophenyl)-1,2-benzothiazol-3-one has a molecular weight of 297.71 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2,4-difluorophenyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 22416256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).