ethyl (2Z)-5-amino-7-(2-chlorophenyl)-6-cyano-2-(2-methoxy-2-oxoethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate;methane

C21H20ClN3O5S — CID 53277702

IUPACethyl (2Z)-5-amino-7-(2-chlorophenyl)-6-cyano-2-(2-methoxy-2-oxoethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate;methane
SMILESC.CCOC(=O)C1=c2s/c(=C\C(=O)OC)c(=O)n2C(N)=C(C#N)C1c1ccccc1Cl
InChIInChI=1S/C20H16ClN3O5S.CH4/c1-3-29-20(27)16-15(10-6-4-5-7-12(10)21)11(9-22)17(23)24-18(26)13(30-19(16)24)8-14(25)28-2;/h4-8,15H,3,23H2,1-2H3;1H4/b13-8-;
InChIKeyNANKODVRQMNEID-MGAWDJABSA-N
MW461.93 g/mol
LogP1.31
Rot. Bonds4

About ethyl (2Z)-5-amino-7-(2-chlorophenyl)-6-cyano-2-(2-methoxy-2-oxoethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate;methane

ethyl (2Z)-5-amino-7-(2-chlorophenyl)-6-cyano-2-(2-methoxy-2-oxoethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate;methane (PubChem CID 53277702) has the molecular formula C21H20ClN3O5S and a molecular weight of 461.93 g/mol. Its IUPAC name is ethyl (2Z)-5-amino-7-(2-chlorophenyl)-6-cyano-2-(2-methoxy-2-oxoethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate;methane.

Molecular Properties

Compound Nameethyl (2Z)-5-amino-7-(2-chlorophenyl)-6-cyano-2-(2-methoxy-2-oxoethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate;methane
PubChem CID53277702
Molecular FormulaC21H20ClN3O5S
Molecular Weight461.93 g/mol
Exact Mass461.08
IUPAC Nameethyl (2Z)-5-amino-7-(2-chlorophenyl)-6-cyano-2-(2-methoxy-2-oxoethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate;methane
SMILESC.CCOC(=O)C1=c2s/c(=C\C(=O)OC)c(=O)n2C(N)=C(C#N)C1c1ccccc1Cl
InChIInChI=1S/C20H16ClN3O5S.CH4/c1-3-29-20(27)16-15(10-6-4-5-7-12(10)21)11(9-22)17(23)24-18(26)13(30-19(16)24)8-14(25)28-2;/h4-8,15H,3,23H2,1-2H3;1H4/b13-8-;
InChIKeyNANKODVRQMNEID-MGAWDJABSA-N
XLogP1.31
TPSA124.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.93
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl (2Z)-5-amino-7-(2-chlorophenyl)-6-cyano-2-(2-methoxy-2-oxoethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-5-amino-7-(2-chlorophenyl)-6-cyano-2-(2-methoxy-2-oxoethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate;methane?
The IUPAC name of ethyl (2Z)-5-amino-7-(2-chlorophenyl)-6-cyano-2-(2-methoxy-2-oxoethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate;methane (CID 53277702) is ethyl (2Z)-5-amino-7-(2-chlorophenyl)-6-cyano-2-(2-methoxy-2-oxoethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate;methane.
What is the SMILES notation for ethyl (2Z)-5-amino-7-(2-chlorophenyl)-6-cyano-2-(2-methoxy-2-oxoethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate;methane?
The canonical SMILES for ethyl (2Z)-5-amino-7-(2-chlorophenyl)-6-cyano-2-(2-methoxy-2-oxoethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate;methane is C.CCOC(=O)C1=c2s/c(=C\C(=O)OC)c(=O)n2C(N)=C(C#N)C1c1ccccc1Cl.
What is the InChIKey of ethyl (2Z)-5-amino-7-(2-chlorophenyl)-6-cyano-2-(2-methoxy-2-oxoethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate;methane?
The InChIKey is NANKODVRQMNEID-MGAWDJABSA-N. The full InChI is InChI=1S/C20H16ClN3O5S.CH4/c1-3-29-20(27)16-15(10-6-4-5-7-12(10)21)11(9-22)17(23)24-18(26)13(30-19(16)24)8-14(25)28-2;/h4-8,15H,3,23H2,1-2H3;1H4/b13-8-;.
What are the key properties of ethyl (2Z)-5-amino-7-(2-chlorophenyl)-6-cyano-2-(2-methoxy-2-oxoethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate;methane?
ethyl (2Z)-5-amino-7-(2-chlorophenyl)-6-cyano-2-(2-methoxy-2-oxoethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate;methane has a molecular weight of 461.93 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-5-amino-7-(2-chlorophenyl)-6-cyano-2-(2-methoxy-2-oxoethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate;methane is sourced from PubChem (CID 53277702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).