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

C21H16FN3O3S3 — CID 3435683

IUPAC2-[[3-(3,4-dimethylphenyl)-6-(2-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid
SMILESCc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4F)c(SCC(=O)O)nc32)cc1C
InChIInChI=1S/C21H16FN3O3S3/c1-11-7-8-13(9-12(11)2)24-18-17(31-21(24)29)19(28)25(15-6-4-3-5-14(15)22)20(23-18)30-10-16(26)27/h3-9H,10H2,1-2H3,(H,26,27)
InChIKeyCWWRJKOCLCEVMS-UHFFFAOYSA-N
MW473.58 g/mol
LogP4.90
Rot. Bonds5

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

2-[[3-(3,4-dimethylphenyl)-6-(2-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid (PubChem CID 3435683) has the molecular formula C21H16FN3O3S3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 2-[[3-(3,4-dimethylphenyl)-6-(2-fluorophenyl)-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-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid
PubChem CID3435683
Molecular FormulaC21H16FN3O3S3
Molecular Weight473.58 g/mol
Exact Mass473.03
IUPAC Name2-[[3-(3,4-dimethylphenyl)-6-(2-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid
SMILESCc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4F)c(SCC(=O)O)nc32)cc1C
InChIInChI=1S/C21H16FN3O3S3/c1-11-7-8-13(9-12(11)2)24-18-17(31-21(24)29)19(28)25(15-6-4-3-5-14(15)22)20(23-18)30-10-16(26)27/h3-9H,10H2,1-2H3,(H,26,27)
InChIKeyCWWRJKOCLCEVMS-UHFFFAOYSA-N
XLogP4.90
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.90
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-(3,4-dimethylphenyl)-6-(2-fluorophenyl)-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-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid (CID 3435683) is 2-[[3-(3,4-dimethylphenyl)-6-(2-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid is Cc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4F)c(SCC(=O)O)nc32)cc1C.
What is the InChIKey of 2-[[3-(3,4-dimethylphenyl)-6-(2-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid?
The InChIKey is CWWRJKOCLCEVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O3S3/c1-11-7-8-13(9-12(11)2)24-18-17(31-21(24)29)19(28)25(15-6-4-3-5-14(15)22)20(23-18)30-10-16(26)27/h3-9H,10H2,1-2H3,(H,26,27).
What are the key properties of 2-[[3-(3,4-dimethylphenyl)-6-(2-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid?
2-[[3-(3,4-dimethylphenyl)-6-(2-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid has a molecular weight of 473.58 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,4-dimethylphenyl)-6-(2-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 3435683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).