3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methylindol-2-one

C12H8N2O2S2 — CID 1225114

IUPAC3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methylindol-2-one
SMILESCc1cccc2c1=NC(=O)C=2c1sc(=S)[nH]c1O
InChIInChI=1S/C12H8N2O2S2/c1-5-3-2-4-6-7(10(15)13-8(5)6)9-11(16)14-12(17)18-9/h2-4,16H,1H3,(H,14,17)
InChIKeyXXSYCXODUPSNPJ-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.18
Rot. Bonds1

About 3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methylindol-2-one

3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methylindol-2-one (PubChem CID 1225114) has the molecular formula C12H8N2O2S2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methylindol-2-one.

Molecular Properties

Compound Name3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methylindol-2-one
PubChem CID1225114
Molecular FormulaC12H8N2O2S2
Molecular Weight276.34 g/mol
Exact Mass276.00
IUPAC Name3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methylindol-2-one
SMILESCc1cccc2c1=NC(=O)C=2c1sc(=S)[nH]c1O
InChIInChI=1S/C12H8N2O2S2/c1-5-3-2-4-6-7(10(15)13-8(5)6)9-11(16)14-12(17)18-9/h2-4,16H,1H3,(H,14,17)
InChIKeyXXSYCXODUPSNPJ-UHFFFAOYSA-N
XLogP1.18
TPSA65.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methylindol-2-one?
The IUPAC name of 3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methylindol-2-one (CID 1225114) is 3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methylindol-2-one.
What is the SMILES notation for 3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methylindol-2-one?
The canonical SMILES for 3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methylindol-2-one is Cc1cccc2c1=NC(=O)C=2c1sc(=S)[nH]c1O.
What is the InChIKey of 3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methylindol-2-one?
The InChIKey is XXSYCXODUPSNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O2S2/c1-5-3-2-4-6-7(10(15)13-8(5)6)9-11(16)14-12(17)18-9/h2-4,16H,1H3,(H,14,17).
What are the key properties of 3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methylindol-2-one?
3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methylindol-2-one has a molecular weight of 276.34 g/mol, XLogP of 1.18, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methylindol-2-one is sourced from PubChem (CID 1225114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).