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

C11H9NO3S2 — CID 47350469

IUPAC1-(3,4-dihydroxyphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone
SMILESO=C(CSc1nccs1)c1ccc(O)c(O)c1
InChIInChI=1S/C11H9NO3S2/c13-8-2-1-7(5-9(8)14)10(15)6-17-11-12-3-4-16-11/h1-5,13-14H,6H2
InChIKeyXQSVYYZVOUXLDF-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.53
Rot. Bonds4

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

1-(3,4-dihydroxyphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone (PubChem CID 47350469) has the molecular formula C11H9NO3S2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone
PubChem CID47350469
Molecular FormulaC11H9NO3S2
Molecular Weight267.33 g/mol
Exact Mass267.00
IUPAC Name1-(3,4-dihydroxyphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone
SMILESO=C(CSc1nccs1)c1ccc(O)c(O)c1
InChIInChI=1S/C11H9NO3S2/c13-8-2-1-7(5-9(8)14)10(15)6-17-11-12-3-4-16-11/h1-5,13-14H,6H2
InChIKeyXQSVYYZVOUXLDF-UHFFFAOYSA-N
XLogP2.53
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone (CID 47350469) is 1-(3,4-dihydroxyphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone is O=C(CSc1nccs1)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone?
The InChIKey is XQSVYYZVOUXLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3S2/c13-8-2-1-7(5-9(8)14)10(15)6-17-11-12-3-4-16-11/h1-5,13-14H,6H2.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone?
1-(3,4-dihydroxyphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone has a molecular weight of 267.33 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone is sourced from PubChem (CID 47350469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).