6-(2,4-difluorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione

C15H9F2NO2S2 — CID 511623

IUPAC6-(2,4-difluorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione
SMILESCC1=C(Sc2ccc(F)cc2F)C(=O)c2sc(C)nc2C1=O
InChIInChI=1S/C15H9F2NO2S2/c1-6-12(19)11-15(21-7(2)18-11)13(20)14(6)22-10-4-3-8(16)5-9(10)17/h3-5H,1-2H3
InChIKeyPIVNSOOOVFAFIT-UHFFFAOYSA-N
MW337.37 g/mol
LogP4.18
Rot. Bonds2

About 6-(2,4-difluorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione

6-(2,4-difluorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione (PubChem CID 511623) has the molecular formula C15H9F2NO2S2 and a molecular weight of 337.37 g/mol. Its IUPAC name is 6-(2,4-difluorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione.

Molecular Properties

Compound Name6-(2,4-difluorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione
PubChem CID511623
Molecular FormulaC15H9F2NO2S2
Molecular Weight337.37 g/mol
Exact Mass337.00
IUPAC Name6-(2,4-difluorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione
SMILESCC1=C(Sc2ccc(F)cc2F)C(=O)c2sc(C)nc2C1=O
InChIInChI=1S/C15H9F2NO2S2/c1-6-12(19)11-15(21-7(2)18-11)13(20)14(6)22-10-4-3-8(16)5-9(10)17/h3-5H,1-2H3
InChIKeyPIVNSOOOVFAFIT-UHFFFAOYSA-N
XLogP4.18
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione?
The IUPAC name of 6-(2,4-difluorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione (CID 511623) is 6-(2,4-difluorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione.
What is the SMILES notation for 6-(2,4-difluorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione?
The canonical SMILES for 6-(2,4-difluorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione is CC1=C(Sc2ccc(F)cc2F)C(=O)c2sc(C)nc2C1=O.
What is the InChIKey of 6-(2,4-difluorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione?
The InChIKey is PIVNSOOOVFAFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2NO2S2/c1-6-12(19)11-15(21-7(2)18-11)13(20)14(6)22-10-4-3-8(16)5-9(10)17/h3-5H,1-2H3.
What are the key properties of 6-(2,4-difluorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione?
6-(2,4-difluorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione has a molecular weight of 337.37 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione is sourced from PubChem (CID 511623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).