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

C14H8FNO3S2 — CID 511628

IUPAC6-(3-fluorophenyl)sulfanyl-5-hydroxy-2-methyl-1,3-benzothiazole-4,7-dione
SMILESCc1nc2c(s1)C(=O)C(Sc1cccc(F)c1)=C(O)C2=O
InChIInChI=1S/C14H8FNO3S2/c1-6-16-9-10(17)11(18)14(12(19)13(9)20-6)21-8-4-2-3-7(15)5-8/h2-5,18H,1H3
InChIKeyPGDILCZIKIPUSB-UHFFFAOYSA-N
MW321.35 g/mol
LogP3.53
Rot. Bonds2

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

6-(3-fluorophenyl)sulfanyl-5-hydroxy-2-methyl-1,3-benzothiazole-4,7-dione (PubChem CID 511628) has the molecular formula C14H8FNO3S2 and a molecular weight of 321.35 g/mol. Its IUPAC name is 6-(3-fluorophenyl)sulfanyl-5-hydroxy-2-methyl-1,3-benzothiazole-4,7-dione.

Molecular Properties

Compound Name6-(3-fluorophenyl)sulfanyl-5-hydroxy-2-methyl-1,3-benzothiazole-4,7-dione
PubChem CID511628
Molecular FormulaC14H8FNO3S2
Molecular Weight321.35 g/mol
Exact Mass320.99
IUPAC Name6-(3-fluorophenyl)sulfanyl-5-hydroxy-2-methyl-1,3-benzothiazole-4,7-dione
SMILESCc1nc2c(s1)C(=O)C(Sc1cccc(F)c1)=C(O)C2=O
InChIInChI=1S/C14H8FNO3S2/c1-6-16-9-10(17)11(18)14(12(19)13(9)20-6)21-8-4-2-3-7(15)5-8/h2-5,18H,1H3
InChIKeyPGDILCZIKIPUSB-UHFFFAOYSA-N
XLogP3.53
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 53.53
H-Bond Donors ≤ 51
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-hydroxy-2-methyl-1,3-benzothiazole-4,7-dione?
The IUPAC name of 6-(3-fluorophenyl)sulfanyl-5-hydroxy-2-methyl-1,3-benzothiazole-4,7-dione (CID 511628) is 6-(3-fluorophenyl)sulfanyl-5-hydroxy-2-methyl-1,3-benzothiazole-4,7-dione.
What is the SMILES notation for 6-(3-fluorophenyl)sulfanyl-5-hydroxy-2-methyl-1,3-benzothiazole-4,7-dione?
The canonical SMILES for 6-(3-fluorophenyl)sulfanyl-5-hydroxy-2-methyl-1,3-benzothiazole-4,7-dione is Cc1nc2c(s1)C(=O)C(Sc1cccc(F)c1)=C(O)C2=O.
What is the InChIKey of 6-(3-fluorophenyl)sulfanyl-5-hydroxy-2-methyl-1,3-benzothiazole-4,7-dione?
The InChIKey is PGDILCZIKIPUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8FNO3S2/c1-6-16-9-10(17)11(18)14(12(19)13(9)20-6)21-8-4-2-3-7(15)5-8/h2-5,18H,1H3.
What are the key properties of 6-(3-fluorophenyl)sulfanyl-5-hydroxy-2-methyl-1,3-benzothiazole-4,7-dione?
6-(3-fluorophenyl)sulfanyl-5-hydroxy-2-methyl-1,3-benzothiazole-4,7-dione has a molecular weight of 321.35 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)sulfanyl-5-hydroxy-2-methyl-1,3-benzothiazole-4,7-dione is sourced from PubChem (CID 511628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).