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

C27H22FN3OS3 — CID 3308484

IUPAC3-(4-ethylphenyl)-5-[(2-fluorophenyl)methylsulfanyl]-6-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCc1ccc(-n2c(=S)sc3c(=O)n(-c4ccc(C)cc4)c(SCc4ccccc4F)nc32)cc1
InChIInChI=1S/C27H22FN3OS3/c1-3-18-10-14-20(15-11-18)30-24-23(35-27(30)33)25(32)31(21-12-8-17(2)9-13-21)26(29-24)34-16-19-6-4-5-7-22(19)28/h4-15H,3,16H2,1-2H3
InChIKeyJRHQNHYZRHRZMH-UHFFFAOYSA-N
MW519.69 g/mol
LogP7.27
Rot. Bonds6

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

3-(4-ethylphenyl)-5-[(2-fluorophenyl)methylsulfanyl]-6-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 3308484) has the molecular formula C27H22FN3OS3 and a molecular weight of 519.69 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-5-[(2-fluorophenyl)methylsulfanyl]-6-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-ethylphenyl)-5-[(2-fluorophenyl)methylsulfanyl]-6-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID3308484
Molecular FormulaC27H22FN3OS3
Molecular Weight519.69 g/mol
Exact Mass519.09
IUPAC Name3-(4-ethylphenyl)-5-[(2-fluorophenyl)methylsulfanyl]-6-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCc1ccc(-n2c(=S)sc3c(=O)n(-c4ccc(C)cc4)c(SCc4ccccc4F)nc32)cc1
InChIInChI=1S/C27H22FN3OS3/c1-3-18-10-14-20(15-11-18)30-24-23(35-27(30)33)25(32)31(21-12-8-17(2)9-13-21)26(29-24)34-16-19-6-4-5-7-22(19)28/h4-15H,3,16H2,1-2H3
InChIKeyJRHQNHYZRHRZMH-UHFFFAOYSA-N
XLogP7.27
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.69
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-chlorophenyl)methylsulfanyl]-3-(4-ethylphenyl)-6-(4-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3542026
3-(2-fluoro-5-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 4525227
3-(3,4-dimethylphenyl)-6-(4-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3511846
3-(4-chlorophenyl)-6-methyl-5-[(4-methylphenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 95921350
5-[(4-fluorophenyl)methylsulfanyl]-3-(2-methylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 5061883
3-(2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3308490
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 46287737
3-(2-methylphenyl)-6-(4-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3650168
N-(2-ethylphenyl)-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 46287752
2-[[3-(4-ethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 5046494
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-(4-ethylphenyl)-6-(4-fluorophenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 5046492

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-5-[(2-fluorophenyl)methylsulfanyl]-6-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(4-ethylphenyl)-5-[(2-fluorophenyl)methylsulfanyl]-6-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 3308484) is 3-(4-ethylphenyl)-5-[(2-fluorophenyl)methylsulfanyl]-6-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(4-ethylphenyl)-5-[(2-fluorophenyl)methylsulfanyl]-6-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(4-ethylphenyl)-5-[(2-fluorophenyl)methylsulfanyl]-6-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is CCc1ccc(-n2c(=S)sc3c(=O)n(-c4ccc(C)cc4)c(SCc4ccccc4F)nc32)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-5-[(2-fluorophenyl)methylsulfanyl]-6-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is JRHQNHYZRHRZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3OS3/c1-3-18-10-14-20(15-11-18)30-24-23(35-27(30)33)25(32)31(21-12-8-17(2)9-13-21)26(29-24)34-16-19-6-4-5-7-22(19)28/h4-15H,3,16H2,1-2H3.
What are the key properties of 3-(4-ethylphenyl)-5-[(2-fluorophenyl)methylsulfanyl]-6-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
3-(4-ethylphenyl)-5-[(2-fluorophenyl)methylsulfanyl]-6-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 519.69 g/mol, XLogP of 7.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-5-[(2-fluorophenyl)methylsulfanyl]-6-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3308484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).