5-O-ethyl 8-O-methyl 6-amino-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-5,8-dicarboxylate

C21H18N2O5S3 — CID 23909708

IUPAC5-O-ethyl 8-O-methyl 6-amino-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-5,8-dicarboxylate
SMILESCCOC(=O)C1=C(N)C(c2cccs2)C(C(=O)OC)=c2sc(=Cc3cccs3)c(=O)n21
InChIInChI=1S/C21H18N2O5S3/c1-3-28-21(26)17-16(22)14(12-7-5-9-30-12)15(20(25)27-2)19-23(17)18(24)13(31-19)10-11-6-4-8-29-11/h4-10,14H,3,22H2,1-2H3
InChIKeyDDHLTRNCFQSILT-UHFFFAOYSA-N
MW474.59 g/mol
LogP1.67
Rot. Bonds5

About 5-O-ethyl 8-O-methyl 6-amino-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-5,8-dicarboxylate

5-O-ethyl 8-O-methyl 6-amino-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-5,8-dicarboxylate (PubChem CID 23909708) has the molecular formula C21H18N2O5S3 and a molecular weight of 474.59 g/mol. Its IUPAC name is 5-O-ethyl 8-O-methyl 6-amino-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-5,8-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 8-O-methyl 6-amino-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-5,8-dicarboxylate
PubChem CID23909708
Molecular FormulaC21H18N2O5S3
Molecular Weight474.59 g/mol
Exact Mass474.04
IUPAC Name5-O-ethyl 8-O-methyl 6-amino-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-5,8-dicarboxylate
SMILESCCOC(=O)C1=C(N)C(c2cccs2)C(C(=O)OC)=c2sc(=Cc3cccs3)c(=O)n21
InChIInChI=1S/C21H18N2O5S3/c1-3-28-21(26)17-16(22)14(12-7-5-9-30-12)15(20(25)27-2)19-23(17)18(24)13(31-19)10-11-6-4-8-29-11/h4-10,14H,3,22H2,1-2H3
InChIKeyDDHLTRNCFQSILT-UHFFFAOYSA-N
XLogP1.67
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-O-ethyl 8-O-methyl 6-amino-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-5,8-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 8-O-methyl 6-amino-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-5,8-dicarboxylate?
The IUPAC name of 5-O-ethyl 8-O-methyl 6-amino-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-5,8-dicarboxylate (CID 23909708) is 5-O-ethyl 8-O-methyl 6-amino-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-5,8-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 8-O-methyl 6-amino-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-5,8-dicarboxylate?
The canonical SMILES for 5-O-ethyl 8-O-methyl 6-amino-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-5,8-dicarboxylate is CCOC(=O)C1=C(N)C(c2cccs2)C(C(=O)OC)=c2sc(=Cc3cccs3)c(=O)n21.
What is the InChIKey of 5-O-ethyl 8-O-methyl 6-amino-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-5,8-dicarboxylate?
The InChIKey is DDHLTRNCFQSILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S3/c1-3-28-21(26)17-16(22)14(12-7-5-9-30-12)15(20(25)27-2)19-23(17)18(24)13(31-19)10-11-6-4-8-29-11/h4-10,14H,3,22H2,1-2H3.
What are the key properties of 5-O-ethyl 8-O-methyl 6-amino-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-5,8-dicarboxylate?
5-O-ethyl 8-O-methyl 6-amino-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-5,8-dicarboxylate has a molecular weight of 474.59 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 8-O-methyl 6-amino-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-5,8-dicarboxylate is sourced from PubChem (CID 23909708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).