3-hydroxy-1-methyl-6-(1,3-thiazol-2-ylsulfanyl)-3H-indol-2-one

C12H10N2O2S2 — CID 81309601

IUPAC3-hydroxy-1-methyl-6-(1,3-thiazol-2-ylsulfanyl)-3H-indol-2-one
SMILESCN1C(=O)C(O)c2ccc(Sc3nccs3)cc21
InChIInChI=1S/C12H10N2O2S2/c1-14-9-6-7(18-12-13-4-5-17-12)2-3-8(9)10(15)11(14)16/h2-6,10,15H,1H3
InChIKeyNOZUOAPHWGQAGX-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.30
Rot. Bonds2

About 3-hydroxy-1-methyl-6-(1,3-thiazol-2-ylsulfanyl)-3H-indol-2-one

3-hydroxy-1-methyl-6-(1,3-thiazol-2-ylsulfanyl)-3H-indol-2-one (PubChem CID 81309601) has the molecular formula C12H10N2O2S2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-hydroxy-1-methyl-6-(1,3-thiazol-2-ylsulfanyl)-3H-indol-2-one.

Molecular Properties

Compound Name3-hydroxy-1-methyl-6-(1,3-thiazol-2-ylsulfanyl)-3H-indol-2-one
PubChem CID81309601
Molecular FormulaC12H10N2O2S2
Molecular Weight278.36 g/mol
Exact Mass278.02
IUPAC Name3-hydroxy-1-methyl-6-(1,3-thiazol-2-ylsulfanyl)-3H-indol-2-one
SMILESCN1C(=O)C(O)c2ccc(Sc3nccs3)cc21
InChIInChI=1S/C12H10N2O2S2/c1-14-9-6-7(18-12-13-4-5-17-12)2-3-8(9)10(15)11(14)16/h2-6,10,15H,1H3
InChIKeyNOZUOAPHWGQAGX-UHFFFAOYSA-N
XLogP2.30
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-methyl-6-(1,3-thiazol-2-ylsulfanyl)-3H-indol-2-one?
The IUPAC name of 3-hydroxy-1-methyl-6-(1,3-thiazol-2-ylsulfanyl)-3H-indol-2-one (CID 81309601) is 3-hydroxy-1-methyl-6-(1,3-thiazol-2-ylsulfanyl)-3H-indol-2-one.
What is the SMILES notation for 3-hydroxy-1-methyl-6-(1,3-thiazol-2-ylsulfanyl)-3H-indol-2-one?
The canonical SMILES for 3-hydroxy-1-methyl-6-(1,3-thiazol-2-ylsulfanyl)-3H-indol-2-one is CN1C(=O)C(O)c2ccc(Sc3nccs3)cc21.
What is the InChIKey of 3-hydroxy-1-methyl-6-(1,3-thiazol-2-ylsulfanyl)-3H-indol-2-one?
The InChIKey is NOZUOAPHWGQAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S2/c1-14-9-6-7(18-12-13-4-5-17-12)2-3-8(9)10(15)11(14)16/h2-6,10,15H,1H3.
What are the key properties of 3-hydroxy-1-methyl-6-(1,3-thiazol-2-ylsulfanyl)-3H-indol-2-one?
3-hydroxy-1-methyl-6-(1,3-thiazol-2-ylsulfanyl)-3H-indol-2-one has a molecular weight of 278.36 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-methyl-6-(1,3-thiazol-2-ylsulfanyl)-3H-indol-2-one is sourced from PubChem (CID 81309601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).