6-(furan-2-ylmethyl)-3-(2-methoxyphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C18H15N3O3S3 — CID 3241824

IUPAC6-(furan-2-ylmethyl)-3-(2-methoxyphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccccc1-n1c(=S)sc2c(=O)n(Cc3ccco3)c(SC)nc21
InChIInChI=1S/C18H15N3O3S3/c1-23-13-8-4-3-7-12(13)21-15-14(27-18(21)25)16(22)20(17(19-15)26-2)10-11-6-5-9-24-11/h3-9H,10H2,1-2H3
InChIKeyVTZVLNSPVWFCSL-UHFFFAOYSA-N
MW417.54 g/mol
LogP4.35
Rot. Bonds5

About 6-(furan-2-ylmethyl)-3-(2-methoxyphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

6-(furan-2-ylmethyl)-3-(2-methoxyphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 3241824) has the molecular formula C18H15N3O3S3 and a molecular weight of 417.54 g/mol. Its IUPAC name is 6-(furan-2-ylmethyl)-3-(2-methoxyphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(furan-2-ylmethyl)-3-(2-methoxyphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID3241824
Molecular FormulaC18H15N3O3S3
Molecular Weight417.54 g/mol
Exact Mass417.03
IUPAC Name6-(furan-2-ylmethyl)-3-(2-methoxyphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccccc1-n1c(=S)sc2c(=O)n(Cc3ccco3)c(SC)nc21
InChIInChI=1S/C18H15N3O3S3/c1-23-13-8-4-3-7-12(13)21-15-14(27-18(21)25)16(22)20(17(19-15)26-2)10-11-6-5-9-24-11/h3-9H,10H2,1-2H3
InChIKeyVTZVLNSPVWFCSL-UHFFFAOYSA-N
XLogP4.35
TPSA62.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 54.35
H-Bond Donors ≤ 50
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 6-(furan-2-ylmethyl)-3-(2-methoxyphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-(furan-2-ylmethyl)-3-(2-methoxyphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 3241824) is 6-(furan-2-ylmethyl)-3-(2-methoxyphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-(furan-2-ylmethyl)-3-(2-methoxyphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-(furan-2-ylmethyl)-3-(2-methoxyphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is COc1ccccc1-n1c(=S)sc2c(=O)n(Cc3ccco3)c(SC)nc21.
What is the InChIKey of 6-(furan-2-ylmethyl)-3-(2-methoxyphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is VTZVLNSPVWFCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S3/c1-23-13-8-4-3-7-12(13)21-15-14(27-18(21)25)16(22)20(17(19-15)26-2)10-11-6-5-9-24-11/h3-9H,10H2,1-2H3.
What are the key properties of 6-(furan-2-ylmethyl)-3-(2-methoxyphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
6-(furan-2-ylmethyl)-3-(2-methoxyphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 417.54 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-2-ylmethyl)-3-(2-methoxyphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3241824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).