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

C18H9F3N2O2S2 — CID 1356066

IUPAC3-[4-hydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]indol-2-one
SMILESO=C1N=c2ccccc2=C1c1sc(=S)n(-c2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C18H9F3N2O2S2/c19-18(20,21)9-4-3-5-10(8-9)23-16(25)14(27-17(23)26)13-11-6-1-2-7-12(11)22-15(13)24/h1-8,25H
InChIKeyLACOVQGBBXCNAO-UHFFFAOYSA-N
MW406.41 g/mol
LogP3.35
Rot. Bonds2

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

3-[4-hydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]indol-2-one (PubChem CID 1356066) has the molecular formula C18H9F3N2O2S2 and a molecular weight of 406.41 g/mol. Its IUPAC name is 3-[4-hydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]indol-2-one.

Molecular Properties

Compound Name3-[4-hydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]indol-2-one
PubChem CID1356066
Molecular FormulaC18H9F3N2O2S2
Molecular Weight406.41 g/mol
Exact Mass406.01
IUPAC Name3-[4-hydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]indol-2-one
SMILESO=C1N=c2ccccc2=C1c1sc(=S)n(-c2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C18H9F3N2O2S2/c19-18(20,21)9-4-3-5-10(8-9)23-16(25)14(27-17(23)26)13-11-6-1-2-7-12(11)22-15(13)24/h1-8,25H
InChIKeyLACOVQGBBXCNAO-UHFFFAOYSA-N
XLogP3.35
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.35
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-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]indol-2-one?
The IUPAC name of 3-[4-hydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]indol-2-one (CID 1356066) is 3-[4-hydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]indol-2-one.
What is the SMILES notation for 3-[4-hydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]indol-2-one?
The canonical SMILES for 3-[4-hydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]indol-2-one is O=C1N=c2ccccc2=C1c1sc(=S)n(-c2cccc(C(F)(F)F)c2)c1O.
What is the InChIKey of 3-[4-hydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]indol-2-one?
The InChIKey is LACOVQGBBXCNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F3N2O2S2/c19-18(20,21)9-4-3-5-10(8-9)23-16(25)14(27-17(23)26)13-11-6-1-2-7-12(11)22-15(13)24/h1-8,25H.
What are the key properties of 3-[4-hydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]indol-2-one?
3-[4-hydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]indol-2-one has a molecular weight of 406.41 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]indol-2-one is sourced from PubChem (CID 1356066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).