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

C18H12N2O2S2 — CID 1271404

IUPAC3-(4-hydroxy-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)-5-methylindol-2-one
SMILESCc1ccc2c(c1)=C(c1sc(=S)n(-c3ccccc3)c1O)C(=O)N=2
InChIInChI=1S/C18H12N2O2S2/c1-10-7-8-13-12(9-10)14(16(21)19-13)15-17(22)20(18(23)24-15)11-5-3-2-4-6-11/h2-9,22H,1H3
InChIKeyJXVSBOQCBOUZNH-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.64
Rot. Bonds2

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

3-(4-hydroxy-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)-5-methylindol-2-one (PubChem CID 1271404) has the molecular formula C18H12N2O2S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 3-(4-hydroxy-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)-5-methylindol-2-one.

Molecular Properties

Compound Name3-(4-hydroxy-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)-5-methylindol-2-one
PubChem CID1271404
Molecular FormulaC18H12N2O2S2
Molecular Weight352.44 g/mol
Exact Mass352.03
IUPAC Name3-(4-hydroxy-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)-5-methylindol-2-one
SMILESCc1ccc2c(c1)=C(c1sc(=S)n(-c3ccccc3)c1O)C(=O)N=2
InChIInChI=1S/C18H12N2O2S2/c1-10-7-8-13-12(9-10)14(16(21)19-13)15-17(22)20(18(23)24-15)11-5-3-2-4-6-11/h2-9,22H,1H3
InChIKeyJXVSBOQCBOUZNH-UHFFFAOYSA-N
XLogP2.64
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)-5-methylindol-2-one?
The IUPAC name of 3-(4-hydroxy-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)-5-methylindol-2-one (CID 1271404) is 3-(4-hydroxy-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)-5-methylindol-2-one.
What is the SMILES notation for 3-(4-hydroxy-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)-5-methylindol-2-one?
The canonical SMILES for 3-(4-hydroxy-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)-5-methylindol-2-one is Cc1ccc2c(c1)=C(c1sc(=S)n(-c3ccccc3)c1O)C(=O)N=2.
What is the InChIKey of 3-(4-hydroxy-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)-5-methylindol-2-one?
The InChIKey is JXVSBOQCBOUZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O2S2/c1-10-7-8-13-12(9-10)14(16(21)19-13)15-17(22)20(18(23)24-15)11-5-3-2-4-6-11/h2-9,22H,1H3.
What are the key properties of 3-(4-hydroxy-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)-5-methylindol-2-one?
3-(4-hydroxy-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)-5-methylindol-2-one has a molecular weight of 352.44 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)-5-methylindol-2-one is sourced from PubChem (CID 1271404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).