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

C22H19N3O3S3 — CID 4251108

IUPAC2-[[3-(4-ethylphenyl)-6-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid
SMILESCCc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4C)c(SCC(=O)O)nc32)cc1
InChIInChI=1S/C22H19N3O3S3/c1-3-14-8-10-15(11-9-14)24-19-18(31-22(24)29)20(28)25(16-7-5-4-6-13(16)2)21(23-19)30-12-17(26)27/h4-11H,3,12H2,1-2H3,(H,26,27)
InChIKeyXJQLDXAZLSYCJI-UHFFFAOYSA-N
MW469.61 g/mol
LogP5.01
Rot. Bonds6

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

2-[[3-(4-ethylphenyl)-6-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid (PubChem CID 4251108) has the molecular formula C22H19N3O3S3 and a molecular weight of 469.61 g/mol. Its IUPAC name is 2-[[3-(4-ethylphenyl)-6-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-(4-ethylphenyl)-6-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid
PubChem CID4251108
Molecular FormulaC22H19N3O3S3
Molecular Weight469.61 g/mol
Exact Mass469.06
IUPAC Name2-[[3-(4-ethylphenyl)-6-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid
SMILESCCc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4C)c(SCC(=O)O)nc32)cc1
InChIInChI=1S/C22H19N3O3S3/c1-3-14-8-10-15(11-9-14)24-19-18(31-22(24)29)20(28)25(16-7-5-4-6-13(16)2)21(23-19)30-12-17(26)27/h4-11H,3,12H2,1-2H3,(H,26,27)
InChIKeyXJQLDXAZLSYCJI-UHFFFAOYSA-N
XLogP5.01
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.61
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-ethylphenyl)-6-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-(4-ethylphenyl)-6-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid (CID 4251108) is 2-[[3-(4-ethylphenyl)-6-(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-[[3-(4-ethylphenyl)-6-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-(4-ethylphenyl)-6-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid is CCc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4C)c(SCC(=O)O)nc32)cc1.
What is the InChIKey of 2-[[3-(4-ethylphenyl)-6-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid?
The InChIKey is XJQLDXAZLSYCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S3/c1-3-14-8-10-15(11-9-14)24-19-18(31-22(24)29)20(28)25(16-7-5-4-6-13(16)2)21(23-19)30-12-17(26)27/h4-11H,3,12H2,1-2H3,(H,26,27).
What are the key properties of 2-[[3-(4-ethylphenyl)-6-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid?
2-[[3-(4-ethylphenyl)-6-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid has a molecular weight of 469.61 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-ethylphenyl)-6-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 4251108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).