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

C19H13FN2O4S2 — CID 4515427

IUPAC3-[3-(2,4-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-fluoroindol-2-one
SMILESCOc1ccc(-n2c(O)c(C3=c4cc(F)ccc4=NC3=O)sc2=S)c(OC)c1
InChIInChI=1S/C19H13FN2O4S2/c1-25-10-4-6-13(14(8-10)26-2)22-18(24)16(28-19(22)27)15-11-7-9(20)3-5-12(11)21-17(15)23/h3-8,24H,1-2H3
InChIKeyHMDROECATRUOAO-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.49
Rot. Bonds4

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

3-[3-(2,4-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-fluoroindol-2-one (PubChem CID 4515427) has the molecular formula C19H13FN2O4S2 and a molecular weight of 416.46 g/mol. Its IUPAC name is 3-[3-(2,4-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-fluoroindol-2-one.

Molecular Properties

Compound Name3-[3-(2,4-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-fluoroindol-2-one
PubChem CID4515427
Molecular FormulaC19H13FN2O4S2
Molecular Weight416.46 g/mol
Exact Mass416.03
IUPAC Name3-[3-(2,4-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-fluoroindol-2-one
SMILESCOc1ccc(-n2c(O)c(C3=c4cc(F)ccc4=NC3=O)sc2=S)c(OC)c1
InChIInChI=1S/C19H13FN2O4S2/c1-25-10-4-6-13(14(8-10)26-2)22-18(24)16(28-19(22)27)15-11-7-9(20)3-5-12(11)21-17(15)23/h3-8,24H,1-2H3
InChIKeyHMDROECATRUOAO-UHFFFAOYSA-N
XLogP2.49
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2,4-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-fluoroindol-2-one?
The IUPAC name of 3-[3-(2,4-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-fluoroindol-2-one (CID 4515427) is 3-[3-(2,4-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-fluoroindol-2-one.
What is the SMILES notation for 3-[3-(2,4-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-fluoroindol-2-one?
The canonical SMILES for 3-[3-(2,4-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-fluoroindol-2-one is COc1ccc(-n2c(O)c(C3=c4cc(F)ccc4=NC3=O)sc2=S)c(OC)c1.
What is the InChIKey of 3-[3-(2,4-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-fluoroindol-2-one?
The InChIKey is HMDROECATRUOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN2O4S2/c1-25-10-4-6-13(14(8-10)26-2)22-18(24)16(28-19(22)27)15-11-7-9(20)3-5-12(11)21-17(15)23/h3-8,24H,1-2H3.
What are the key properties of 3-[3-(2,4-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-fluoroindol-2-one?
3-[3-(2,4-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-fluoroindol-2-one has a molecular weight of 416.46 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-fluoroindol-2-one is sourced from PubChem (CID 4515427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).