5-hydroxy-2-methyl-6-phenylsulfanyl-1,3-benzothiazole-4,7-dione

C14H9NO3S2 — CID 511627

IUPAC5-hydroxy-2-methyl-6-phenylsulfanyl-1,3-benzothiazole-4,7-dione
SMILESCc1nc2c(s1)C(=O)C(Sc1ccccc1)=C(O)C2=O
InChIInChI=1S/C14H9NO3S2/c1-7-15-9-10(16)11(17)14(12(18)13(9)19-7)20-8-5-3-2-4-6-8/h2-6,17H,1H3
InChIKeyYBOFRNOMFYLXJJ-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.39
Rot. Bonds2

About 5-hydroxy-2-methyl-6-phenylsulfanyl-1,3-benzothiazole-4,7-dione

5-hydroxy-2-methyl-6-phenylsulfanyl-1,3-benzothiazole-4,7-dione (PubChem CID 511627) has the molecular formula C14H9NO3S2 and a molecular weight of 303.36 g/mol. Its IUPAC name is 5-hydroxy-2-methyl-6-phenylsulfanyl-1,3-benzothiazole-4,7-dione.

Molecular Properties

Compound Name5-hydroxy-2-methyl-6-phenylsulfanyl-1,3-benzothiazole-4,7-dione
PubChem CID511627
Molecular FormulaC14H9NO3S2
Molecular Weight303.36 g/mol
Exact Mass303.00
IUPAC Name5-hydroxy-2-methyl-6-phenylsulfanyl-1,3-benzothiazole-4,7-dione
SMILESCc1nc2c(s1)C(=O)C(Sc1ccccc1)=C(O)C2=O
InChIInChI=1S/C14H9NO3S2/c1-7-15-9-10(16)11(17)14(12(18)13(9)19-7)20-8-5-3-2-4-6-8/h2-6,17H,1H3
InChIKeyYBOFRNOMFYLXJJ-UHFFFAOYSA-N
XLogP3.39
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.39
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 5-hydroxy-2-methyl-6-phenylsulfanyl-1,3-benzothiazole-4,7-dione?
The IUPAC name of 5-hydroxy-2-methyl-6-phenylsulfanyl-1,3-benzothiazole-4,7-dione (CID 511627) is 5-hydroxy-2-methyl-6-phenylsulfanyl-1,3-benzothiazole-4,7-dione.
What is the SMILES notation for 5-hydroxy-2-methyl-6-phenylsulfanyl-1,3-benzothiazole-4,7-dione?
The canonical SMILES for 5-hydroxy-2-methyl-6-phenylsulfanyl-1,3-benzothiazole-4,7-dione is Cc1nc2c(s1)C(=O)C(Sc1ccccc1)=C(O)C2=O.
What is the InChIKey of 5-hydroxy-2-methyl-6-phenylsulfanyl-1,3-benzothiazole-4,7-dione?
The InChIKey is YBOFRNOMFYLXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO3S2/c1-7-15-9-10(16)11(17)14(12(18)13(9)19-7)20-8-5-3-2-4-6-8/h2-6,17H,1H3.
What are the key properties of 5-hydroxy-2-methyl-6-phenylsulfanyl-1,3-benzothiazole-4,7-dione?
5-hydroxy-2-methyl-6-phenylsulfanyl-1,3-benzothiazole-4,7-dione has a molecular weight of 303.36 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-methyl-6-phenylsulfanyl-1,3-benzothiazole-4,7-dione is sourced from PubChem (CID 511627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).