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

C22H19N3O4S3 — CID 5071133

IUPAC2-[[3-(3,4-dimethylphenyl)-6-(2-methoxyphenyl)-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-c2ccc(C)c(C)c2)c1=O
InChIInChI=1S/C22H19N3O4S3/c1-12-8-9-14(10-13(12)2)24-19-18(32-22(24)30)20(28)25(21(23-19)31-11-17(26)27)15-6-4-5-7-16(15)29-3/h4-10H,11H2,1-3H3,(H,26,27)
InChIKeyKGWGVXZWIUGFLP-UHFFFAOYSA-N
MW485.61 g/mol
LogP4.77
Rot. Bonds6

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

2-[[3-(3,4-dimethylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid (PubChem CID 5071133) has the molecular formula C22H19N3O4S3 and a molecular weight of 485.61 g/mol. Its IUPAC name is 2-[[3-(3,4-dimethylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-(3,4-dimethylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid
PubChem CID5071133
Molecular FormulaC22H19N3O4S3
Molecular Weight485.61 g/mol
Exact Mass485.05
IUPAC Name2-[[3-(3,4-dimethylphenyl)-6-(2-methoxyphenyl)-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-c2ccc(C)c(C)c2)c1=O
InChIInChI=1S/C22H19N3O4S3/c1-12-8-9-14(10-13(12)2)24-19-18(32-22(24)30)20(28)25(21(23-19)31-11-17(26)27)15-6-4-5-7-16(15)29-3/h4-10H,11H2,1-3H3,(H,26,27)
InChIKeyKGWGVXZWIUGFLP-UHFFFAOYSA-N
XLogP4.77
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.77
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

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
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-((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-dihydro-2-pyrimidinyl]thio}-N-1-naphthylacetamide
CID 135439070
5-Benzyl-6-hydroxy-3-(2-methoxyphenyl)-2-propylsulfanylpyrimidin-4-one
CID 156014837
{[3-(3-Methoxyphenyl)-6-(2-methylphenyl)-7-oxo-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]thio}acetic acid
CID 3286068
6-(2-methoxyphenyl)-5-(methylthio)-3-phenyl-2-thioxo-2,3-dihydro[1,3]thiazolo[4,5-d]pyrimidin-7(6H)-one
CID 3261567
{[6-(2-Methoxyphenyl)-3-(2-methylphenyl)-7-oxo-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]thio}acetic acid
CID 3331190
Ethyl 2-{[6-butyl-3-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-D]pyrimidin-5-YL]sulfanyl}acetate
CID 5322476

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-dimethylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-(3,4-dimethylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid (CID 5071133) is 2-[[3-(3,4-dimethylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-(3,4-dimethylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-(3,4-dimethylphenyl)-6-(2-methoxyphenyl)-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-c2ccc(C)c(C)c2)c1=O.
What is the InChIKey of 2-[[3-(3,4-dimethylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid?
The InChIKey is KGWGVXZWIUGFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S3/c1-12-8-9-14(10-13(12)2)24-19-18(32-22(24)30)20(28)25(21(23-19)31-11-17(26)27)15-6-4-5-7-16(15)29-3/h4-10H,11H2,1-3H3,(H,26,27).
What are the key properties of 2-[[3-(3,4-dimethylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid?
2-[[3-(3,4-dimethylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid has a molecular weight of 485.61 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,4-dimethylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 5071133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).