3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-7-fluoroindol-2-one

C13H9FN2O2S2 — CID 137109018

IUPAC3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-7-fluoroindol-2-one
SMILESCCn1c(O)c(C2=c3cccc(F)c3=NC2=O)sc1=S
InChIInChI=1S/C13H9FN2O2S2/c1-2-16-12(18)10(20-13(16)19)8-6-4-3-5-7(14)9(6)15-11(8)17/h3-5,18H,2H2,1H3
InChIKeyZDBVSQALYRALAE-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.50
Rot. Bonds2

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

3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-7-fluoroindol-2-one (PubChem CID 137109018) has the molecular formula C13H9FN2O2S2 and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-7-fluoroindol-2-one.

Molecular Properties

Compound Name3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-7-fluoroindol-2-one
PubChem CID137109018
Molecular FormulaC13H9FN2O2S2
Molecular Weight308.36 g/mol
Exact Mass308.01
IUPAC Name3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-7-fluoroindol-2-one
SMILESCCn1c(O)c(C2=c3cccc(F)c3=NC2=O)sc1=S
InChIInChI=1S/C13H9FN2O2S2/c1-2-16-12(18)10(20-13(16)19)8-6-4-3-5-7(14)9(6)15-11(8)17/h3-5,18H,2H2,1H3
InChIKeyZDBVSQALYRALAE-UHFFFAOYSA-N
XLogP1.50
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Fluoro-3-(4-oxo-2-thioxo-thiazolidin-5-ylidene)-1,3-dihydro-indol-2-one
CID 1240986
7-methyl-3-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-1,3-dihydro-2H-indol-2-one
CID 1225114
[(5Z)-4-oxo-5-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)-2-thioxo-1,3-thiazolidin-3-yl]acetic acid
CID 1201139
ClpB-IN-1
CID 1370080
(3Z)-3-[3-(2-methoxyethyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]-1,3-dihydro-2H-indol-2-one
CID 1909354
(3Z)-3-(3-Isobutyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-1,3-dihydro-2H-indol-2-one
CID 1524007
(3Z)-5-bromo-3-[3-(3-methoxypropyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]-1,3-dihydro-2H-indol-2-one
CID 1901304
(3Z)-3-(3-amino-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-5-fluoro-1,3-dihydro-2H-indol-2-one
CID 1328894
[(5Z)-5-(5-fluoro-2-hydroxy-3H-indol-3-ylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid
CID 1302409
3-(3-Hexyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-1,3-dihydro-2H-indol-2-one
CID 3463127
[(5Z)-5-(5-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid
CID 1316494
2-(azapropylidene)-3-ethyl-5-(2-oxo(1H-benzo[d]azolin-3-ylidene))-1,3-thiazoli din-4-one
CID 2143071

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-7-fluoroindol-2-one?
The IUPAC name of 3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-7-fluoroindol-2-one (CID 137109018) is 3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-7-fluoroindol-2-one.
What is the SMILES notation for 3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-7-fluoroindol-2-one?
The canonical SMILES for 3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-7-fluoroindol-2-one is CCn1c(O)c(C2=c3cccc(F)c3=NC2=O)sc1=S.
What is the InChIKey of 3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-7-fluoroindol-2-one?
The InChIKey is ZDBVSQALYRALAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O2S2/c1-2-16-12(18)10(20-13(16)19)8-6-4-3-5-7(14)9(6)15-11(8)17/h3-5,18H,2H2,1H3.
What are the key properties of 3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-7-fluoroindol-2-one?
3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-7-fluoroindol-2-one has a molecular weight of 308.36 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-7-fluoroindol-2-one is sourced from PubChem (CID 137109018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).