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

C16H13NO2S2 — CID 511620

IUPAC2,5-dimethyl-6-(4-methylphenyl)sulfanyl-1,3-benzothiazole-4,7-dione
SMILESCC1=C(Sc2ccc(C)cc2)C(=O)c2sc(C)nc2C1=O
InChIInChI=1S/C16H13NO2S2/c1-8-4-6-11(7-5-8)21-15-9(2)13(18)12-16(14(15)19)20-10(3)17-12/h4-7H,1-3H3
InChIKeyFYIFECUWPXLOCL-UHFFFAOYSA-N
MW315.42 g/mol
LogP4.21
Rot. Bonds2

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

2,5-dimethyl-6-(4-methylphenyl)sulfanyl-1,3-benzothiazole-4,7-dione (PubChem CID 511620) has the molecular formula C16H13NO2S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2,5-dimethyl-6-(4-methylphenyl)sulfanyl-1,3-benzothiazole-4,7-dione.

Molecular Properties

Compound Name2,5-dimethyl-6-(4-methylphenyl)sulfanyl-1,3-benzothiazole-4,7-dione
PubChem CID511620
Molecular FormulaC16H13NO2S2
Molecular Weight315.42 g/mol
Exact Mass315.04
IUPAC Name2,5-dimethyl-6-(4-methylphenyl)sulfanyl-1,3-benzothiazole-4,7-dione
SMILESCC1=C(Sc2ccc(C)cc2)C(=O)c2sc(C)nc2C1=O
InChIInChI=1S/C16H13NO2S2/c1-8-4-6-11(7-5-8)21-15-9(2)13(18)12-16(14(15)19)20-10(3)17-12/h4-7H,1-3H3
InChIKeyFYIFECUWPXLOCL-UHFFFAOYSA-N
XLogP4.21
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.21
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

2-(2-phenylethynyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 53235518
2-Methyl-5-(4-methylphenyl)imino-1,3-benzothiazole-4,7-dione
CID 53711055
2-methyl-4-(trifluoromethyl)-5-thiazolecarbothioic acid S-(4-methylphenyl) ester
CID 2746835
2-[(4-Methylphenyl)sulfanyl]-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1-ethanone
CID 1477665
4,7-Benzothiazoledione, 6-[(4-chlorophenyl)thio]-2,5-dimethyl-
CID 511621
4,7-Benzothiazoledione, 6-[(4-fluorophenyl)thio]-2,5-dimethyl-
CID 511622
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
6-[S-(4-Methylphenyl)thio]-5-methoxy-2-methyl-4,7-dioxobenzothiazole
CID 511626
2,5-Dimethyl-6-(4-methylanilino)-1,3-benzothiazole-4,7-dione
CID 511632
4,7-Benzothiazoledione, 2-phenyl-
CID 9964773
S-(4-methylphenyl) 4-methyl-2-phenyl-1,3-thiazole-5-carbothioate
CID 2744483

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-6-(4-methylphenyl)sulfanyl-1,3-benzothiazole-4,7-dione?
The IUPAC name of 2,5-dimethyl-6-(4-methylphenyl)sulfanyl-1,3-benzothiazole-4,7-dione (CID 511620) is 2,5-dimethyl-6-(4-methylphenyl)sulfanyl-1,3-benzothiazole-4,7-dione.
What is the SMILES notation for 2,5-dimethyl-6-(4-methylphenyl)sulfanyl-1,3-benzothiazole-4,7-dione?
The canonical SMILES for 2,5-dimethyl-6-(4-methylphenyl)sulfanyl-1,3-benzothiazole-4,7-dione is CC1=C(Sc2ccc(C)cc2)C(=O)c2sc(C)nc2C1=O.
What is the InChIKey of 2,5-dimethyl-6-(4-methylphenyl)sulfanyl-1,3-benzothiazole-4,7-dione?
The InChIKey is FYIFECUWPXLOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S2/c1-8-4-6-11(7-5-8)21-15-9(2)13(18)12-16(14(15)19)20-10(3)17-12/h4-7H,1-3H3.
What are the key properties of 2,5-dimethyl-6-(4-methylphenyl)sulfanyl-1,3-benzothiazole-4,7-dione?
2,5-dimethyl-6-(4-methylphenyl)sulfanyl-1,3-benzothiazole-4,7-dione has a molecular weight of 315.42 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-6-(4-methylphenyl)sulfanyl-1,3-benzothiazole-4,7-dione is sourced from PubChem (CID 511620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).