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

C15H10FNO2S2 — CID 511622

IUPAC6-(4-fluorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione
SMILESCC1=C(Sc2ccc(F)cc2)C(=O)c2sc(C)nc2C1=O
InChIInChI=1S/C15H10FNO2S2/c1-7-12(18)11-15(20-8(2)17-11)13(19)14(7)21-10-5-3-9(16)4-6-10/h3-6H,1-2H3
InChIKeyYTOLJJPXUHPIEN-UHFFFAOYSA-N
MW319.38 g/mol
LogP4.04
Rot. Bonds2

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

6-(4-fluorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione (PubChem CID 511622) has the molecular formula C15H10FNO2S2 and a molecular weight of 319.38 g/mol. Its IUPAC name is 6-(4-fluorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione.

Molecular Properties

Compound Name6-(4-fluorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione
PubChem CID511622
Molecular FormulaC15H10FNO2S2
Molecular Weight319.38 g/mol
Exact Mass319.01
IUPAC Name6-(4-fluorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione
SMILESCC1=C(Sc2ccc(F)cc2)C(=O)c2sc(C)nc2C1=O
InChIInChI=1S/C15H10FNO2S2/c1-7-12(18)11-15(20-8(2)17-11)13(19)14(7)21-10-5-3-9(16)4-6-10/h3-6H,1-2H3
InChIKeyYTOLJJPXUHPIEN-UHFFFAOYSA-N
XLogP4.04
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 54.04
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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Related Compounds

S-phenyl 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate
CID 2746834
4,7-Benzothiazoledione, 2,5-dimethyl-6-[(4-methylphenyl)thio]-
CID 511620
4,7-Benzothiazoledione, 6-[(4-chlorophenyl)thio]-2,5-dimethyl-
CID 511621
4,7-Benzothiazoledione, 6-[(2,4-difluorophenyl)thio]-2,5-dimethyl-
CID 511623
4,7-Benzothiazoledione, 6-[(2-chlorophenyl)thio]-2,5-dimethyl-
CID 511624
5-Hydroxy-2-methyl-6-phenylsulfanyl-1,3-benzothiazole-4,7-dione
CID 511627
6-(3-Fluorophenyl)sulfanyl-5-hydroxy-2-methyl-1,3-benzothiazole-4,7-dione
CID 511628
6-(4-Fluoroanilino)-2,5-dimethyl-1,3-benzothiazole-4,7-dione
CID 511633
6-(2-Fluoroanilino)-2,5-dimethyl-1,3-benzothiazole-4,7-dione
CID 511634
4,7-Benzothiazoledione, 6-[(2,4-difluorophenyl)amino]-2,5-dimethyl-
CID 511635
6-[(3-Fluorophenyl)sulfanyl]-5-methoxy-2-methyl-1,3-benzothiazole-4,7-dione
CID 22211182
(4,5-Dimethyl-1,3-thiazol-2-yl)-(4-fluorophenyl)methanone
CID 83393849

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione?
The IUPAC name of 6-(4-fluorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione (CID 511622) is 6-(4-fluorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione.
What is the SMILES notation for 6-(4-fluorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione?
The canonical SMILES for 6-(4-fluorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione is CC1=C(Sc2ccc(F)cc2)C(=O)c2sc(C)nc2C1=O.
What is the InChIKey of 6-(4-fluorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione?
The InChIKey is YTOLJJPXUHPIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO2S2/c1-7-12(18)11-15(20-8(2)17-11)13(19)14(7)21-10-5-3-9(16)4-6-10/h3-6H,1-2H3.
What are the key properties of 6-(4-fluorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione?
6-(4-fluorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione has a molecular weight of 319.38 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione is sourced from PubChem (CID 511622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).