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

C15H12N2O2S2 — CID 1342982

IUPAC3-(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-5-methylindol-2-one
SMILESC=CCn1c(O)c(C2=c3cc(C)ccc3=NC2=O)sc1=S
InChIInChI=1S/C15H12N2O2S2/c1-3-6-17-14(19)12(21-15(17)20)11-9-7-8(2)4-5-10(9)16-13(11)18/h3-5,7,19H,1,6H2,2H3
InChIKeyCPFGCULBTSXHNR-UHFFFAOYSA-N
MW316.41 g/mol
LogP1.84
Rot. Bonds3

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

3-(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-5-methylindol-2-one (PubChem CID 1342982) has the molecular formula C15H12N2O2S2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 3-(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-5-methylindol-2-one.

Molecular Properties

Compound Name3-(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-5-methylindol-2-one
PubChem CID1342982
Molecular FormulaC15H12N2O2S2
Molecular Weight316.41 g/mol
Exact Mass316.03
IUPAC Name3-(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-5-methylindol-2-one
SMILESC=CCn1c(O)c(C2=c3cc(C)ccc3=NC2=O)sc1=S
InChIInChI=1S/C15H12N2O2S2/c1-3-6-17-14(19)12(21-15(17)20)11-9-7-8(2)4-5-10(9)16-13(11)18/h3-5,7,19H,1,6H2,2H3
InChIKeyCPFGCULBTSXHNR-UHFFFAOYSA-N
XLogP1.84
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-5-methylindol-2-one?
The IUPAC name of 3-(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-5-methylindol-2-one (CID 1342982) is 3-(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-5-methylindol-2-one.
What is the SMILES notation for 3-(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-5-methylindol-2-one?
The canonical SMILES for 3-(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-5-methylindol-2-one is C=CCn1c(O)c(C2=c3cc(C)ccc3=NC2=O)sc1=S.
What is the InChIKey of 3-(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-5-methylindol-2-one?
The InChIKey is CPFGCULBTSXHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S2/c1-3-6-17-14(19)12(21-15(17)20)11-9-7-8(2)4-5-10(9)16-13(11)18/h3-5,7,19H,1,6H2,2H3.
What are the key properties of 3-(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-5-methylindol-2-one?
3-(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-5-methylindol-2-one has a molecular weight of 316.41 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-5-methylindol-2-one is sourced from PubChem (CID 1342982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).