ethyl 4-[5-(cyanomethylsulfanyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]benzoate

C22H16N4O3S3 — CID 3598840

IUPACethyl 4-[5-(cyanomethylsulfanyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4)c(SCC#N)nc32)cc1
InChIInChI=1S/C22H16N4O3S3/c1-2-29-20(28)14-8-10-16(11-9-14)25-18-17(32-22(25)30)19(27)26(15-6-4-3-5-7-15)21(24-18)31-13-12-23/h3-11H,2,13H2,1H3
InChIKeyUSSYRUIZWFPXTL-UHFFFAOYSA-N
MW480.60 g/mol
LogP4.76
Rot. Bonds6

About ethyl 4-[5-(cyanomethylsulfanyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]benzoate

ethyl 4-[5-(cyanomethylsulfanyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]benzoate (PubChem CID 3598840) has the molecular formula C22H16N4O3S3 and a molecular weight of 480.60 g/mol. Its IUPAC name is ethyl 4-[5-(cyanomethylsulfanyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-(cyanomethylsulfanyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]benzoate
PubChem CID3598840
Molecular FormulaC22H16N4O3S3
Molecular Weight480.60 g/mol
Exact Mass480.04
IUPAC Nameethyl 4-[5-(cyanomethylsulfanyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4)c(SCC#N)nc32)cc1
InChIInChI=1S/C22H16N4O3S3/c1-2-29-20(28)14-8-10-16(11-9-14)25-18-17(32-22(25)30)19(27)26(15-6-4-3-5-7-15)21(24-18)31-13-12-23/h3-11H,2,13H2,1H3
InChIKeyUSSYRUIZWFPXTL-UHFFFAOYSA-N
XLogP4.76
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(4-chloro-3-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile
CID 5046498
2-[[3-(3,4-dimethylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile
CID 5071019
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-ethoxyphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 5061968
3-(2-methylphenyl)-5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3308487
6-(4-ethoxyphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3436603
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 2-[[6-(4-bromophenyl)-3-(2,6-dimethylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate
CID 3568345
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-ethoxyphenyl)-6-(4-fluorophenyl)-5-phenacylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3552858
5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 5047995
5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 46503149

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(cyanomethylsulfanyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]benzoate?
The IUPAC name of ethyl 4-[5-(cyanomethylsulfanyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]benzoate (CID 3598840) is ethyl 4-[5-(cyanomethylsulfanyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-(cyanomethylsulfanyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]benzoate?
The canonical SMILES for ethyl 4-[5-(cyanomethylsulfanyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]benzoate is CCOC(=O)c1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4)c(SCC#N)nc32)cc1.
What is the InChIKey of ethyl 4-[5-(cyanomethylsulfanyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]benzoate?
The InChIKey is USSYRUIZWFPXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3S3/c1-2-29-20(28)14-8-10-16(11-9-14)25-18-17(32-22(25)30)19(27)26(15-6-4-3-5-7-15)21(24-18)31-13-12-23/h3-11H,2,13H2,1H3.
What are the key properties of ethyl 4-[5-(cyanomethylsulfanyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]benzoate?
ethyl 4-[5-(cyanomethylsulfanyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]benzoate has a molecular weight of 480.60 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(cyanomethylsulfanyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]benzoate is sourced from PubChem (CID 3598840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).