2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydroxyphenyl)ethanone

C15H11NO3S2 — CID 4066568

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydroxyphenyl)ethanone
SMILESO=C(CSc1nc2ccccc2s1)c1ccc(O)c(O)c1
InChIInChI=1S/C15H11NO3S2/c17-11-6-5-9(7-12(11)18)13(19)8-20-15-16-10-3-1-2-4-14(10)21-15/h1-7,17-18H,8H2
InChIKeyDBTRBCTYKUZFNI-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.68
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydroxyphenyl)ethanone

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydroxyphenyl)ethanone (PubChem CID 4066568) has the molecular formula C15H11NO3S2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydroxyphenyl)ethanone
PubChem CID4066568
Molecular FormulaC15H11NO3S2
Molecular Weight317.39 g/mol
Exact Mass317.02
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydroxyphenyl)ethanone
SMILESO=C(CSc1nc2ccccc2s1)c1ccc(O)c(O)c1
InChIInChI=1S/C15H11NO3S2/c17-11-6-5-9(7-12(11)18)13(19)8-20-15-16-10-3-1-2-4-14(10)21-15/h1-7,17-18H,8H2
InChIKeyDBTRBCTYKUZFNI-UHFFFAOYSA-N
XLogP3.68
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydroxyphenyl)ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydroxyphenyl)ethanone (CID 4066568) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydroxyphenyl)ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydroxyphenyl)ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydroxyphenyl)ethanone is O=C(CSc1nc2ccccc2s1)c1ccc(O)c(O)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydroxyphenyl)ethanone?
The InChIKey is DBTRBCTYKUZFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3S2/c17-11-6-5-9(7-12(11)18)13(19)8-20-15-16-10-3-1-2-4-14(10)21-15/h1-7,17-18H,8H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydroxyphenyl)ethanone?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydroxyphenyl)ethanone has a molecular weight of 317.39 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydroxyphenyl)ethanone is sourced from PubChem (CID 4066568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).