diethyl (7R)-5-amino-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate

C22H20N2O7S — CID 7007749

IUPACdiethyl (7R)-5-amino-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
SMILESCCOC(=O)C1=C(N)n2c(sc(=Cc3ccco3)c2=O)=C(C(=O)OCC)[C@@H]1c1ccco1
InChIInChI=1S/C22H20N2O7S/c1-3-28-21(26)16-15(13-8-6-10-31-13)17(22(27)29-4-2)20-24(18(16)23)19(25)14(32-20)11-12-7-5-9-30-12/h5-11,15H,3-4,23H2,1-2H3/t15-/m1/s1
InChIKeyQRJQWUOFHYSSJS-OAHLLOKOSA-N
MW456.48 g/mol
LogP1.13
Rot. Bonds6

About diethyl (7R)-5-amino-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate

diethyl (7R)-5-amino-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate (PubChem CID 7007749) has the molecular formula C22H20N2O7S and a molecular weight of 456.48 g/mol. Its IUPAC name is diethyl (7R)-5-amino-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate.

Molecular Properties

Compound Namediethyl (7R)-5-amino-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
PubChem CID7007749
Molecular FormulaC22H20N2O7S
Molecular Weight456.48 g/mol
Exact Mass456.10
IUPAC Namediethyl (7R)-5-amino-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
SMILESCCOC(=O)C1=C(N)n2c(sc(=Cc3ccco3)c2=O)=C(C(=O)OCC)[C@@H]1c1ccco1
InChIInChI=1S/C22H20N2O7S/c1-3-28-21(26)16-15(13-8-6-10-31-13)17(22(27)29-4-2)20-24(18(16)23)19(25)14(32-20)11-12-7-5-9-30-12/h5-11,15H,3-4,23H2,1-2H3/t15-/m1/s1
InChIKeyQRJQWUOFHYSSJS-OAHLLOKOSA-N
XLogP1.13
TPSA126.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze diethyl (7R)-5-amino-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate with MolForge

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Related Compounds

methyl (2E)-5-amino-8-(benzylcarbamoyl)-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
CID 17273639
(2Z,7R)-5-amino-6,8-dibenzoyl-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridin-3-one
CID 98213702
diethyl 7-(furan-2-yl)-2-(furan-2-ylmethylidene)-5-imino-3-oxo-6,7-dihydro-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 91126253
(2Z)-5-amino-6-benzoyl-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide
CID 6024996
(7R)-5-amino-6-cyano-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide
CID 129444971
diethyl (2Z,7R)-5-amino-7-(4-bromophenyl)-2-[(4-bromophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 92907443
ethyl (2Z)-5-amino-6-cyano-3-oxo-7-(5-phenylfuran-2-yl)-2-[(5-phenylfuran-2-yl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 6222490
diethyl (2E)-5-amino-7-[4-(dimethylamino)phenyl]-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 54604550
ethyl (2E,5S)-2-(furan-2-ylmethylidene)-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2256676
ethyl (2Z,7R)-5-amino-8-carbamoyl-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
CID 41177757
ethyl (2E)-5-(4-bromophenyl)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 50874296
ethyl (2Z,5R)-2-(furan-2-ylmethylidene)-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2283732

Frequently Asked Questions

What is the IUPAC name of diethyl (7R)-5-amino-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?
The IUPAC name of diethyl (7R)-5-amino-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate (CID 7007749) is diethyl (7R)-5-amino-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate.
What is the SMILES notation for diethyl (7R)-5-amino-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?
The canonical SMILES for diethyl (7R)-5-amino-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate is CCOC(=O)C1=C(N)n2c(sc(=Cc3ccco3)c2=O)=C(C(=O)OCC)[C@@H]1c1ccco1.
What is the InChIKey of diethyl (7R)-5-amino-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?
The InChIKey is QRJQWUOFHYSSJS-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H20N2O7S/c1-3-28-21(26)16-15(13-8-6-10-31-13)17(22(27)29-4-2)20-24(18(16)23)19(25)14(32-20)11-12-7-5-9-30-12/h5-11,15H,3-4,23H2,1-2H3/t15-/m1/s1.
What are the key properties of diethyl (7R)-5-amino-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?
diethyl (7R)-5-amino-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate has a molecular weight of 456.48 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (7R)-5-amino-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate is sourced from PubChem (CID 7007749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).