ethyl 2-[[6-butyl-3-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate

C20H23N3O4S3 — CID 5322476

IUPACethyl 2-[[6-butyl-3-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate
SMILESCCCCn1c(SCC(=O)OCC)nc2c(sc(=S)n2-c2ccccc2OC)c1=O
InChIInChI=1S/C20H23N3O4S3/c1-4-6-11-22-18(25)16-17(21-19(22)29-12-15(24)27-5-2)23(20(28)30-16)13-9-7-8-10-14(13)26-3/h7-10H,4-6,11-12H2,1-3H3
InChIKeyIBZFVIYNODKEDQ-UHFFFAOYSA-N
MW465.62 g/mol
LogP4.44
Rot. Bonds9

About ethyl 2-[[6-butyl-3-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate

ethyl 2-[[6-butyl-3-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate (PubChem CID 5322476) has the molecular formula C20H23N3O4S3 and a molecular weight of 465.62 g/mol. Its IUPAC name is ethyl 2-[[6-butyl-3-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[6-butyl-3-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate
PubChem CID5322476
Molecular FormulaC20H23N3O4S3
Molecular Weight465.62 g/mol
Exact Mass465.09
IUPAC Nameethyl 2-[[6-butyl-3-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate
SMILESCCCCn1c(SCC(=O)OCC)nc2c(sc(=S)n2-c2ccccc2OC)c1=O
InChIInChI=1S/C20H23N3O4S3/c1-4-6-11-22-18(25)16-17(21-19(22)29-12-15(24)27-5-2)23(20(28)30-16)13-9-7-8-10-14(13)26-3/h7-10H,4-6,11-12H2,1-3H3
InChIKeyIBZFVIYNODKEDQ-UHFFFAOYSA-N
XLogP4.44
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 ethyl 2-[[6-butyl-3-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[6-butyl-3-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate (CID 5322476) is ethyl 2-[[6-butyl-3-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[6-butyl-3-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[6-butyl-3-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate is CCCCn1c(SCC(=O)OCC)nc2c(sc(=S)n2-c2ccccc2OC)c1=O.
What is the InChIKey of ethyl 2-[[6-butyl-3-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate?
The InChIKey is IBZFVIYNODKEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S3/c1-4-6-11-22-18(25)16-17(21-19(22)29-12-15(24)27-5-2)23(20(28)30-16)13-9-7-8-10-14(13)26-3/h7-10H,4-6,11-12H2,1-3H3.
What are the key properties of ethyl 2-[[6-butyl-3-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate?
ethyl 2-[[6-butyl-3-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate has a molecular weight of 465.62 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-butyl-3-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate is sourced from PubChem (CID 5322476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).