2-[[3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid

C21H16FN3O4S3 — CID 3256621

IUPAC2-[[3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid
SMILESCCOc1ccc(-n2c(=S)sc3c(=O)n(-c4ccc(F)cc4)c(SCC(=O)O)nc32)cc1
InChIInChI=1S/C21H16FN3O4S3/c1-2-29-15-9-7-13(8-10-15)24-18-17(32-21(24)30)19(28)25(14-5-3-12(22)4-6-14)20(23-18)31-11-16(26)27/h3-10H,2,11H2,1H3,(H,26,27)
InChIKeyBPEKCGORNZGRGQ-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.68
Rot. Bonds7

About 2-[[3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid

2-[[3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid (PubChem CID 3256621) has the molecular formula C21H16FN3O4S3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-[[3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid
PubChem CID3256621
Molecular FormulaC21H16FN3O4S3
Molecular Weight489.58 g/mol
Exact Mass489.03
IUPAC Name2-[[3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid
SMILESCCOc1ccc(-n2c(=S)sc3c(=O)n(-c4ccc(F)cc4)c(SCC(=O)O)nc32)cc1
InChIInChI=1S/C21H16FN3O4S3/c1-2-29-15-9-7-13(8-10-15)24-18-17(32-21(24)30)19(28)25(14-5-3-12(22)4-6-14)20(23-18)31-11-16(26)27/h3-10H,2,11H2,1H3,(H,26,27)
InChIKeyBPEKCGORNZGRGQ-UHFFFAOYSA-N
XLogP4.68
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 2-[[3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid (CID 3256621) is 2-[[3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid is CCOc1ccc(-n2c(=S)sc3c(=O)n(-c4ccc(F)cc4)c(SCC(=O)O)nc32)cc1.
What is the InChIKey of 2-[[3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid?
The InChIKey is BPEKCGORNZGRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O4S3/c1-2-29-15-9-7-13(8-10-15)24-18-17(32-21(24)30)19(28)25(14-5-3-12(22)4-6-14)20(23-18)31-11-16(26)27/h3-10H,2,11H2,1H3,(H,26,27).
What are the key properties of 2-[[3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid?
2-[[3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid has a molecular weight of 489.58 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 3256621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).