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

C19H13FN2O2S2 — CID 4515423

IUPAC3-[3-(4-ethylphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-fluoroindol-2-one
SMILESCCc1ccc(-n2c(O)c(C3=c4cc(F)ccc4=NC3=O)sc2=S)cc1
InChIInChI=1S/C19H13FN2O2S2/c1-2-10-3-6-12(7-4-10)22-18(24)16(26-19(22)25)15-13-9-11(20)5-8-14(13)21-17(15)23/h3-9,24H,2H2,1H3
InChIKeyXTOSPUWUJZSHNR-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.03
Rot. Bonds3

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

3-[3-(4-ethylphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-fluoroindol-2-one (PubChem CID 4515423) has the molecular formula C19H13FN2O2S2 and a molecular weight of 384.46 g/mol. Its IUPAC name is 3-[3-(4-ethylphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-fluoroindol-2-one.

Molecular Properties

Compound Name3-[3-(4-ethylphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-fluoroindol-2-one
PubChem CID4515423
Molecular FormulaC19H13FN2O2S2
Molecular Weight384.46 g/mol
Exact Mass384.04
IUPAC Name3-[3-(4-ethylphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-fluoroindol-2-one
SMILESCCc1ccc(-n2c(O)c(C3=c4cc(F)ccc4=NC3=O)sc2=S)cc1
InChIInChI=1S/C19H13FN2O2S2/c1-2-10-3-6-12(7-4-10)22-18(24)16(26-19(22)25)15-13-9-11(20)5-8-14(13)21-17(15)23/h3-9,24H,2H2,1H3
InChIKeyXTOSPUWUJZSHNR-UHFFFAOYSA-N
XLogP3.03
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.03
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-(4-ethylphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-fluoroindol-2-one?
The IUPAC name of 3-[3-(4-ethylphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-fluoroindol-2-one (CID 4515423) is 3-[3-(4-ethylphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-fluoroindol-2-one.
What is the SMILES notation for 3-[3-(4-ethylphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-fluoroindol-2-one?
The canonical SMILES for 3-[3-(4-ethylphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-fluoroindol-2-one is CCc1ccc(-n2c(O)c(C3=c4cc(F)ccc4=NC3=O)sc2=S)cc1.
What is the InChIKey of 3-[3-(4-ethylphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-fluoroindol-2-one?
The InChIKey is XTOSPUWUJZSHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN2O2S2/c1-2-10-3-6-12(7-4-10)22-18(24)16(26-19(22)25)15-13-9-11(20)5-8-14(13)21-17(15)23/h3-9,24H,2H2,1H3.
What are the key properties of 3-[3-(4-ethylphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-fluoroindol-2-one?
3-[3-(4-ethylphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-fluoroindol-2-one has a molecular weight of 384.46 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethylphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-fluoroindol-2-one is sourced from PubChem (CID 4515423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).