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

C15H11NO3S2 — CID 511626

IUPAC5-hydroxy-2-methyl-6-(4-methylphenyl)sulfanyl-1,3-benzothiazole-4,7-dione
SMILESCc1ccc(SC2=C(O)C(=O)c3nc(C)sc3C2=O)cc1
InChIInChI=1S/C15H11NO3S2/c1-7-3-5-9(6-4-7)21-15-12(18)11(17)10-14(13(15)19)20-8(2)16-10/h3-6,18H,1-2H3
InChIKeyPIMMNVMLDZJRTM-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.70
Rot. Bonds2

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

5-hydroxy-2-methyl-6-(4-methylphenyl)sulfanyl-1,3-benzothiazole-4,7-dione (PubChem CID 511626) has the molecular formula C15H11NO3S2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 5-hydroxy-2-methyl-6-(4-methylphenyl)sulfanyl-1,3-benzothiazole-4,7-dione.

Molecular Properties

Compound Name5-hydroxy-2-methyl-6-(4-methylphenyl)sulfanyl-1,3-benzothiazole-4,7-dione
PubChem CID511626
Molecular FormulaC15H11NO3S2
Molecular Weight317.39 g/mol
Exact Mass317.02
IUPAC Name5-hydroxy-2-methyl-6-(4-methylphenyl)sulfanyl-1,3-benzothiazole-4,7-dione
SMILESCc1ccc(SC2=C(O)C(=O)c3nc(C)sc3C2=O)cc1
InChIInChI=1S/C15H11NO3S2/c1-7-3-5-9(6-4-7)21-15-12(18)11(17)10-14(13(15)19)20-8(2)16-10/h3-6,18H,1-2H3
InChIKeyPIMMNVMLDZJRTM-UHFFFAOYSA-N
XLogP3.70
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.70
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-(4-methylphenyl)sulfanyl-1,3-benzothiazole-4,7-dione?
The IUPAC name of 5-hydroxy-2-methyl-6-(4-methylphenyl)sulfanyl-1,3-benzothiazole-4,7-dione (CID 511626) is 5-hydroxy-2-methyl-6-(4-methylphenyl)sulfanyl-1,3-benzothiazole-4,7-dione.
What is the SMILES notation for 5-hydroxy-2-methyl-6-(4-methylphenyl)sulfanyl-1,3-benzothiazole-4,7-dione?
The canonical SMILES for 5-hydroxy-2-methyl-6-(4-methylphenyl)sulfanyl-1,3-benzothiazole-4,7-dione is Cc1ccc(SC2=C(O)C(=O)c3nc(C)sc3C2=O)cc1.
What is the InChIKey of 5-hydroxy-2-methyl-6-(4-methylphenyl)sulfanyl-1,3-benzothiazole-4,7-dione?
The InChIKey is PIMMNVMLDZJRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3S2/c1-7-3-5-9(6-4-7)21-15-12(18)11(17)10-14(13(15)19)20-8(2)16-10/h3-6,18H,1-2H3.
What are the key properties of 5-hydroxy-2-methyl-6-(4-methylphenyl)sulfanyl-1,3-benzothiazole-4,7-dione?
5-hydroxy-2-methyl-6-(4-methylphenyl)sulfanyl-1,3-benzothiazole-4,7-dione has a molecular weight of 317.39 g/mol, XLogP of 3.70, 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-(4-methylphenyl)sulfanyl-1,3-benzothiazole-4,7-dione is sourced from PubChem (CID 511626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).