2-[[6-(2-methoxyphenyl)-3-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid

C21H17N3O4S3 — CID 3331190

IUPAC2-[[6-(2-methoxyphenyl)-3-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid
SMILESCOc1ccccc1-n1c(SCC(=O)O)nc2c(sc(=S)n2-c2ccccc2C)c1=O
InChIInChI=1S/C21H17N3O4S3/c1-12-7-3-4-8-13(12)23-18-17(31-21(23)29)19(27)24(20(22-18)30-11-16(25)26)14-9-5-6-10-15(14)28-2/h3-10H,11H2,1-2H3,(H,25,26)
InChIKeyXEMORYRTIDFEHP-UHFFFAOYSA-N
MW471.59 g/mol
LogP4.46
Rot. Bonds6

About 2-[[6-(2-methoxyphenyl)-3-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid

2-[[6-(2-methoxyphenyl)-3-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid (PubChem CID 3331190) has the molecular formula C21H17N3O4S3 and a molecular weight of 471.59 g/mol. Its IUPAC name is 2-[[6-(2-methoxyphenyl)-3-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[6-(2-methoxyphenyl)-3-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid
PubChem CID3331190
Molecular FormulaC21H17N3O4S3
Molecular Weight471.59 g/mol
Exact Mass471.04
IUPAC Name2-[[6-(2-methoxyphenyl)-3-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid
SMILESCOc1ccccc1-n1c(SCC(=O)O)nc2c(sc(=S)n2-c2ccccc2C)c1=O
InChIInChI=1S/C21H17N3O4S3/c1-12-7-3-4-8-13(12)23-18-17(31-21(23)29)19(27)24(20(22-18)30-11-16(25)26)14-9-5-6-10-15(14)28-2/h3-10H,11H2,1-2H3,(H,25,26)
InChIKeyXEMORYRTIDFEHP-UHFFFAOYSA-N
XLogP4.46
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(5-Benzyl-4-hydroxy-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-N-(2-methoxy-phenyl)-acetamide
CID 1073879
Ethyl 2-{[3-(4-chloro-3-methylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-D]pyrimidin-5-YL]sulfanyl}acetate
CID 3539551
{[3-(3,4-Dimethylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]thio}acetic acid
CID 5071133
{[3-(4-Ethoxyphenyl)-7-oxo-6-phenyl-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]thio}acetic acid
CID 3489342
Ethyl {[3,6-bis(2-methoxyphenyl)-7-oxo-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]thio}acetate
CID 3642700
2-((2-(indolin-1-yl)-2-oxoethyl)thio)-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 4295876
2-((3-(2-methoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(m-tolyl)acetamide
CID 4535213
{[3-(2-Ethoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]thio}acetic acid
CID 5143234
{[3-(4-Chloro-3-methylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]thio}acetic acid
CID 5169870
2-[6-hydroxy-1-(2-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 135419164
2-{[4-hydroxy-1-(2-methoxyphenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(2-methoxyphenyl)acetamide
CID 135449179
5-benzyl-6-hydroxy-1-(2-methoxyphenyl)-2-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}pyrimidin-4(1H)-one
CID 135460915

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-methoxyphenyl)-3-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[6-(2-methoxyphenyl)-3-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid (CID 3331190) is 2-[[6-(2-methoxyphenyl)-3-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[6-(2-methoxyphenyl)-3-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[6-(2-methoxyphenyl)-3-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid is COc1ccccc1-n1c(SCC(=O)O)nc2c(sc(=S)n2-c2ccccc2C)c1=O.
What is the InChIKey of 2-[[6-(2-methoxyphenyl)-3-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid?
The InChIKey is XEMORYRTIDFEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S3/c1-12-7-3-4-8-13(12)23-18-17(31-21(23)29)19(27)24(20(22-18)30-11-16(25)26)14-9-5-6-10-15(14)28-2/h3-10H,11H2,1-2H3,(H,25,26).
What are the key properties of 2-[[6-(2-methoxyphenyl)-3-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid?
2-[[6-(2-methoxyphenyl)-3-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid has a molecular weight of 471.59 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-methoxyphenyl)-3-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 3331190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).