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

C27H20FN3O3S3 — CID 3552858

IUPAC3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-phenacylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCOc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccc(F)cc3)c(SCC(=O)c3ccccc3)nc21
InChIInChI=1S/C27H20FN3O3S3/c1-2-34-22-11-7-6-10-20(22)31-24-23(37-27(31)35)25(33)30(19-14-12-18(28)13-15-19)26(29-24)36-16-21(32)17-8-4-3-5-9-17/h3-15H,2,16H2,1H3
InChIKeyBNFUYSRDAJQXKQ-UHFFFAOYSA-N
MW549.67 g/mol
LogP6.48
Rot. Bonds8

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

3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-phenacylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 3552858) has the molecular formula C27H20FN3O3S3 and a molecular weight of 549.67 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-phenacylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-phenacylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID3552858
Molecular FormulaC27H20FN3O3S3
Molecular Weight549.67 g/mol
Exact Mass549.07
IUPAC Name3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-phenacylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCOc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccc(F)cc3)c(SCC(=O)c3ccccc3)nc21
InChIInChI=1S/C27H20FN3O3S3/c1-2-34-22-11-7-6-10-20(22)31-24-23(37-27(31)35)25(33)30(19-14-12-18(28)13-15-19)26(29-24)36-16-21(32)17-8-4-3-5-9-17/h3-15H,2,16H2,1H3
InChIKeyBNFUYSRDAJQXKQ-UHFFFAOYSA-N
XLogP6.48
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 126479115
3-(2-methylphenyl)-5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3308487
3-(2-ethoxyphenyl)-5-phenacylsulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135446495
3-(2-ethoxyphenyl)-6-(2-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 22589827
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
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
5-[(4-fluorophenyl)methylsulfanyl]-3-(2-methylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 5061883
5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 46503149
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
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-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 5047995
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-phenacylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-phenacylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 3552858) is 3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-phenacylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-phenacylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-phenacylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is CCOc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccc(F)cc3)c(SCC(=O)c3ccccc3)nc21.
What is the InChIKey of 3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-phenacylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is BNFUYSRDAJQXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN3O3S3/c1-2-34-22-11-7-6-10-20(22)31-24-23(37-27(31)35)25(33)30(19-14-12-18(28)13-15-19)26(29-24)36-16-21(32)17-8-4-3-5-9-17/h3-15H,2,16H2,1H3.
What are the key properties of 3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-phenacylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-phenacylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 549.67 g/mol, XLogP of 6.48, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-phenacylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3552858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).