3-[3-(2-ethylhexyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one

C19H22N2O2S2 — CID 3817901

IUPAC3-[3-(2-ethylhexyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
SMILESCCCCC(CC)Cn1c(O)c(C2=c3ccccc3=NC2=O)sc1=S
InChIInChI=1S/C19H22N2O2S2/c1-3-5-8-12(4-2)11-21-18(23)16(25-19(21)24)15-13-9-6-7-10-14(13)20-17(15)22/h6-7,9-10,12,23H,3-5,8,11H2,1-2H3
InChIKeyNLQAAWDIQLIUES-UHFFFAOYSA-N
MW374.53 g/mol
LogP3.56
Rot. Bonds7

About 3-[3-(2-ethylhexyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one

3-[3-(2-ethylhexyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one (PubChem CID 3817901) has the molecular formula C19H22N2O2S2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 3-[3-(2-ethylhexyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one.

Molecular Properties

Compound Name3-[3-(2-ethylhexyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
PubChem CID3817901
Molecular FormulaC19H22N2O2S2
Molecular Weight374.53 g/mol
Exact Mass374.11
IUPAC Name3-[3-(2-ethylhexyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
SMILESCCCCC(CC)Cn1c(O)c(C2=c3ccccc3=NC2=O)sc1=S
InChIInChI=1S/C19H22N2O2S2/c1-3-5-8-12(4-2)11-21-18(23)16(25-19(21)24)15-13-9-6-7-10-14(13)20-17(15)22/h6-7,9-10,12,23H,3-5,8,11H2,1-2H3
InChIKeyNLQAAWDIQLIUES-UHFFFAOYSA-N
XLogP3.56
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.56
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-[3-(2-ethylhexyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one?
The IUPAC name of 3-[3-(2-ethylhexyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one (CID 3817901) is 3-[3-(2-ethylhexyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one.
What is the SMILES notation for 3-[3-(2-ethylhexyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one?
The canonical SMILES for 3-[3-(2-ethylhexyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one is CCCCC(CC)Cn1c(O)c(C2=c3ccccc3=NC2=O)sc1=S.
What is the InChIKey of 3-[3-(2-ethylhexyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one?
The InChIKey is NLQAAWDIQLIUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S2/c1-3-5-8-12(4-2)11-21-18(23)16(25-19(21)24)15-13-9-6-7-10-14(13)20-17(15)22/h6-7,9-10,12,23H,3-5,8,11H2,1-2H3.
What are the key properties of 3-[3-(2-ethylhexyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one?
3-[3-(2-ethylhexyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one has a molecular weight of 374.53 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-ethylhexyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one is sourced from PubChem (CID 3817901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).