6-(3-fluorophenyl)sulfanyl-5-methoxy-2-methyl-1,3-benzothiazole-4,7-dione

C15H10FNO3S2 — CID 22211182

IUPAC6-(3-fluorophenyl)sulfanyl-5-methoxy-2-methyl-1,3-benzothiazole-4,7-dione
SMILESCOC1=C(Sc2cccc(F)c2)C(=O)c2sc(C)nc2C1=O
InChIInChI=1S/C15H10FNO3S2/c1-7-17-10-11(18)13(20-2)15(12(19)14(10)21-7)22-9-5-3-4-8(16)6-9/h3-6H,1-2H3
InChIKeyDHKJUTXYTWQMPL-UHFFFAOYSA-N
MW335.38 g/mol
LogP3.62
Rot. Bonds3

About 6-(3-fluorophenyl)sulfanyl-5-methoxy-2-methyl-1,3-benzothiazole-4,7-dione

6-(3-fluorophenyl)sulfanyl-5-methoxy-2-methyl-1,3-benzothiazole-4,7-dione (PubChem CID 22211182) has the molecular formula C15H10FNO3S2 and a molecular weight of 335.38 g/mol. Its IUPAC name is 6-(3-fluorophenyl)sulfanyl-5-methoxy-2-methyl-1,3-benzothiazole-4,7-dione.

Molecular Properties

Compound Name6-(3-fluorophenyl)sulfanyl-5-methoxy-2-methyl-1,3-benzothiazole-4,7-dione
PubChem CID22211182
Molecular FormulaC15H10FNO3S2
Molecular Weight335.38 g/mol
Exact Mass335.01
IUPAC Name6-(3-fluorophenyl)sulfanyl-5-methoxy-2-methyl-1,3-benzothiazole-4,7-dione
SMILESCOC1=C(Sc2cccc(F)c2)C(=O)c2sc(C)nc2C1=O
InChIInChI=1S/C15H10FNO3S2/c1-7-17-10-11(18)13(20-2)15(12(19)14(10)21-7)22-9-5-3-4-8(16)6-9/h3-6H,1-2H3
InChIKeyDHKJUTXYTWQMPL-UHFFFAOYSA-N
XLogP3.62
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3-fluorophenyl)sulfanyl-5-methoxy-2-methyl-1,3-benzothiazole-4,7-dione?
The IUPAC name of 6-(3-fluorophenyl)sulfanyl-5-methoxy-2-methyl-1,3-benzothiazole-4,7-dione (CID 22211182) is 6-(3-fluorophenyl)sulfanyl-5-methoxy-2-methyl-1,3-benzothiazole-4,7-dione.
What is the SMILES notation for 6-(3-fluorophenyl)sulfanyl-5-methoxy-2-methyl-1,3-benzothiazole-4,7-dione?
The canonical SMILES for 6-(3-fluorophenyl)sulfanyl-5-methoxy-2-methyl-1,3-benzothiazole-4,7-dione is COC1=C(Sc2cccc(F)c2)C(=O)c2sc(C)nc2C1=O.
What is the InChIKey of 6-(3-fluorophenyl)sulfanyl-5-methoxy-2-methyl-1,3-benzothiazole-4,7-dione?
The InChIKey is DHKJUTXYTWQMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO3S2/c1-7-17-10-11(18)13(20-2)15(12(19)14(10)21-7)22-9-5-3-4-8(16)6-9/h3-6H,1-2H3.
What are the key properties of 6-(3-fluorophenyl)sulfanyl-5-methoxy-2-methyl-1,3-benzothiazole-4,7-dione?
6-(3-fluorophenyl)sulfanyl-5-methoxy-2-methyl-1,3-benzothiazole-4,7-dione has a molecular weight of 335.38 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)sulfanyl-5-methoxy-2-methyl-1,3-benzothiazole-4,7-dione is sourced from PubChem (CID 22211182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).