ethyl 2-[[6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate

C20H16FN3O4S3 — CID 3245165

IUPACethyl 2-[[6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(sc(=S)n2Cc2ccco2)c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C20H16FN3O4S3/c1-2-27-15(25)11-30-19-22-17-16(18(26)24(19)13-7-5-12(21)6-8-13)31-20(29)23(17)10-14-4-3-9-28-14/h3-9H,2,10-11H2,1H3
InChIKeyFYPUICKUEYZVQO-UHFFFAOYSA-N
MW477.56 g/mol
LogP4.41
Rot. Bonds7

About ethyl 2-[[6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate

ethyl 2-[[6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate (PubChem CID 3245165) has the molecular formula C20H16FN3O4S3 and a molecular weight of 477.56 g/mol. Its IUPAC name is ethyl 2-[[6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate
PubChem CID3245165
Molecular FormulaC20H16FN3O4S3
Molecular Weight477.56 g/mol
Exact Mass477.03
IUPAC Nameethyl 2-[[6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(sc(=S)n2Cc2ccco2)c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C20H16FN3O4S3/c1-2-27-15(25)11-30-19-22-17-16(18(26)24(19)13-7-5-12(21)6-8-13)31-20(29)23(17)10-14-4-3-9-28-14/h3-9H,2,10-11H2,1H3
InChIKeyFYPUICKUEYZVQO-UHFFFAOYSA-N
XLogP4.41
TPSA79.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 ethyl 2-[[6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate (CID 3245165) is ethyl 2-[[6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate is CCOC(=O)CSc1nc2c(sc(=S)n2Cc2ccco2)c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[[6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate?
The InChIKey is FYPUICKUEYZVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O4S3/c1-2-27-15(25)11-30-19-22-17-16(18(26)24(19)13-7-5-12(21)6-8-13)31-20(29)23(17)10-14-4-3-9-28-14/h3-9H,2,10-11H2,1H3.
What are the key properties of ethyl 2-[[6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate?
ethyl 2-[[6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate has a molecular weight of 477.56 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate is sourced from PubChem (CID 3245165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).