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

C17H17N3O4S3 — CID 135464881

IUPACethyl 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(sc(=S)n2-c2ccc(OCC)cc2)c(=O)[nH]1
InChIInChI=1S/C17H17N3O4S3/c1-3-23-11-7-5-10(6-8-11)20-14-13(27-17(20)25)15(22)19-16(18-14)26-9-12(21)24-4-2/h5-8H,3-4,9H2,1-2H3,(H,18,19,22)
InChIKeyPUQTXJRFLBMLCT-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.56
Rot. Bonds7

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

ethyl 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate (PubChem CID 135464881) has the molecular formula C17H17N3O4S3 and a molecular weight of 423.54 g/mol. Its IUPAC name is ethyl 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate
PubChem CID135464881
Molecular FormulaC17H17N3O4S3
Molecular Weight423.54 g/mol
Exact Mass423.04
IUPAC Nameethyl 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(sc(=S)n2-c2ccc(OCC)cc2)c(=O)[nH]1
InChIInChI=1S/C17H17N3O4S3/c1-3-23-11-7-5-10(6-8-11)20-14-13(27-17(20)25)15(22)19-16(18-14)26-9-12(21)24-4-2/h5-8H,3-4,9H2,1-2H3,(H,18,19,22)
InChIKeyPUQTXJRFLBMLCT-UHFFFAOYSA-N
XLogP3.56
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.56
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 ethyl 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate (CID 135464881) is ethyl 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate is CCOC(=O)CSc1nc2c(sc(=S)n2-c2ccc(OCC)cc2)c(=O)[nH]1.
What is the InChIKey of ethyl 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate?
The InChIKey is PUQTXJRFLBMLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S3/c1-3-23-11-7-5-10(6-8-11)20-14-13(27-17(20)25)15(22)19-16(18-14)26-9-12(21)24-4-2/h5-8H,3-4,9H2,1-2H3,(H,18,19,22).
What are the key properties of ethyl 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate?
ethyl 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate has a molecular weight of 423.54 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate is sourced from PubChem (CID 135464881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).