3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C20H16FN3O2S3 — CID 126479115

IUPAC3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCOc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccc(F)cc3)c(SC)nc21
InChIInChI=1S/C20H16FN3O2S3/c1-3-26-15-7-5-4-6-14(15)24-17-16(29-20(24)27)18(25)23(19(22-17)28-2)13-10-8-12(21)9-11-13/h4-11H,3H2,1-2H3
InChIKeyNIGMTNCSCAFRFO-UHFFFAOYSA-N
MW445.57 g/mol
LogP5.23
Rot. Bonds5

About 3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 126479115) has the molecular formula C20H16FN3O2S3 and a molecular weight of 445.57 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID126479115
Molecular FormulaC20H16FN3O2S3
Molecular Weight445.57 g/mol
Exact Mass445.04
IUPAC Name3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCOc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccc(F)cc3)c(SC)nc21
InChIInChI=1S/C20H16FN3O2S3/c1-3-26-15-7-5-4-6-14(15)24-17-16(29-20(24)27)18(25)23(19(22-17)28-2)13-10-8-12(21)9-11-13/h4-11H,3H2,1-2H3
InChIKeyNIGMTNCSCAFRFO-UHFFFAOYSA-N
XLogP5.23
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.57
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethoxyphenyl)-6-(2-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 22589827
3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-phenacylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3552858
3-(2-methylphenyl)-6-(4-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3650168
5-[(4-fluorophenyl)methylsulfanyl]-3-(2-methylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 5061883
3-(2-ethoxyphenyl)-5-phenacylsulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135446495
3-(2-ethoxyphenyl)-6-(2-methylphenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 5045851
5-[(2-chlorophenyl)methylsulfanyl]-3-(4-ethylphenyl)-6-(4-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3542026
ethyl 2-[[3-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate
CID 3435685
ethyl 4-[[3-(2-methylphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-3-oxobutanoate
CID 3437140
2-[[3-(4-ethylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid
CID 4250943
3-(2,4-dimethylphenyl)-6-(2-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 4068577
ethyl 4-[[6-(4-fluorophenyl)-3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-3-oxobutanoate
CID 3622274

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 126479115) is 3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is CCOc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccc(F)cc3)c(SC)nc21.
What is the InChIKey of 3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is NIGMTNCSCAFRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O2S3/c1-3-26-15-7-5-4-6-14(15)24-17-16(29-20(24)27)18(25)23(19(22-17)28-2)13-10-8-12(21)9-11-13/h4-11H,3H2,1-2H3.
What are the key properties of 3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 445.57 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 126479115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).