5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C21H16ClN3O2S3 — CID 5047995

IUPAC5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCn1c(=S)sc2c(=O)n(-c3ccccc3)c(SCC(=O)c3ccc(Cl)cc3)nc21
InChIInChI=1S/C21H16ClN3O2S3/c1-2-24-18-17(30-21(24)28)19(27)25(15-6-4-3-5-7-15)20(23-18)29-12-16(26)13-8-10-14(22)11-9-13/h3-11H,2,12H2,1H3
InChIKeyAOGIKDUFGLVREY-UHFFFAOYSA-N
MW474.03 g/mol
LogP5.63
Rot. Bonds6

About 5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 5047995) has the molecular formula C21H16ClN3O2S3 and a molecular weight of 474.03 g/mol. Its IUPAC name is 5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID5047995
Molecular FormulaC21H16ClN3O2S3
Molecular Weight474.03 g/mol
Exact Mass473.01
IUPAC Name5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCn1c(=S)sc2c(=O)n(-c3ccccc3)c(SCC(=O)c3ccc(Cl)cc3)nc21
InChIInChI=1S/C21H16ClN3O2S3/c1-2-24-18-17(30-21(24)28)19(27)25(15-6-4-3-5-7-15)20(23-18)29-12-16(26)13-8-10-14(22)11-9-13/h3-11H,2,12H2,1H3
InChIKeyAOGIKDUFGLVREY-UHFFFAOYSA-N
XLogP5.63
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.03
LogP ≤ 55.63
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-benzyl-6-(3-chlorophenyl)-5-phenacylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3635815
3-(2-methylphenyl)-5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3308487
5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 46503149
3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-phenacylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3552858
6-bromo-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2983129
5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-11-methyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3127166
ethyl 4-[5-(cyanomethylsulfanyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]benzoate
CID 3598840
1-(4-chlorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 853334
5-[(4-chlorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3642996
3-(4-chlorophenyl)-5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 136741643
6-ethyl-2-phenacylsulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 1049646
3-(4-chlorophenyl)-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2052890

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 5047995) is 5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is CCn1c(=S)sc2c(=O)n(-c3ccccc3)c(SCC(=O)c3ccc(Cl)cc3)nc21.
What is the InChIKey of 5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is AOGIKDUFGLVREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2S3/c1-2-24-18-17(30-21(24)28)19(27)25(15-6-4-3-5-7-15)20(23-18)29-12-16(26)13-8-10-14(22)11-9-13/h3-11H,2,12H2,1H3.
What are the key properties of 5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 474.03 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 5047995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).