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

C21H17N3O4S3 — CID 3286068

IUPAC2-[[3-(3-methoxyphenyl)-6-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid
SMILESCOc1cccc(-n2c(=S)sc3c(=O)n(-c4ccccc4C)c(SCC(=O)O)nc32)c1
InChIInChI=1S/C21H17N3O4S3/c1-12-6-3-4-9-15(12)24-19(27)17-18(22-20(24)30-11-16(25)26)23(21(29)31-17)13-7-5-8-14(10-13)28-2/h3-10H,11H2,1-2H3,(H,25,26)
InChIKeyHIPOJOJRQFMKOW-UHFFFAOYSA-N
MW471.59 g/mol
LogP4.46
Rot. Bonds6

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

2-[[3-(3-methoxyphenyl)-6-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid (PubChem CID 3286068) has the molecular formula C21H17N3O4S3 and a molecular weight of 471.59 g/mol. Its IUPAC name is 2-[[3-(3-methoxyphenyl)-6-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-(3-methoxyphenyl)-6-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid
PubChem CID3286068
Molecular FormulaC21H17N3O4S3
Molecular Weight471.59 g/mol
Exact Mass471.04
IUPAC Name2-[[3-(3-methoxyphenyl)-6-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid
SMILESCOc1cccc(-n2c(=S)sc3c(=O)n(-c4ccccc4C)c(SCC(=O)O)nc32)c1
InChIInChI=1S/C21H17N3O4S3/c1-12-6-3-4-9-15(12)24-19(27)17-18(22-20(24)30-11-16(25)26)23(21(29)31-17)13-7-5-8-14(10-13)28-2/h3-10H,11H2,1-2H3,(H,25,26)
InChIKeyHIPOJOJRQFMKOW-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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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-methoxyphenyl)-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-(3-methoxyphenyl)-6-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid (CID 3286068) is 2-[[3-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-6-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid is COc1cccc(-n2c(=S)sc3c(=O)n(-c4ccccc4C)c(SCC(=O)O)nc32)c1.
What is the InChIKey of 2-[[3-(3-methoxyphenyl)-6-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid?
The InChIKey is HIPOJOJRQFMKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S3/c1-12-6-3-4-9-15(12)24-19(27)17-18(22-20(24)30-11-16(25)26)23(21(29)31-17)13-7-5-8-14(10-13)28-2/h3-10H,11H2,1-2H3,(H,25,26).
What are the key properties of 2-[[3-(3-methoxyphenyl)-6-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid?
2-[[3-(3-methoxyphenyl)-6-(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-[[3-(3-methoxyphenyl)-6-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 3286068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).