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

C19H19ClN2O5S — CID 4714330

IUPAC6-O-ethyl 8-O-methyl 5-amino-7-(2-chlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
SMILESCCOC(=O)C1=C(N)N2C(=O)C(C)SC2=C(C(=O)OC)C1c1ccccc1Cl
InChIInChI=1S/C19H19ClN2O5S/c1-4-27-19(25)13-12(10-7-5-6-8-11(10)20)14(18(24)26-3)17-22(15(13)21)16(23)9(2)28-17/h5-9,12H,4,21H2,1-3H3
InChIKeyXBWLSMKVSBZXTF-UHFFFAOYSA-N
MW422.89 g/mol
LogP2.52
Rot. Bonds4

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

6-O-ethyl 8-O-methyl 5-amino-7-(2-chlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate (PubChem CID 4714330) has the molecular formula C19H19ClN2O5S and a molecular weight of 422.89 g/mol. Its IUPAC name is 6-O-ethyl 8-O-methyl 5-amino-7-(2-chlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate.

Molecular Properties

Compound Name6-O-ethyl 8-O-methyl 5-amino-7-(2-chlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
PubChem CID4714330
Molecular FormulaC19H19ClN2O5S
Molecular Weight422.89 g/mol
Exact Mass422.07
IUPAC Name6-O-ethyl 8-O-methyl 5-amino-7-(2-chlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
SMILESCCOC(=O)C1=C(N)N2C(=O)C(C)SC2=C(C(=O)OC)C1c1ccccc1Cl
InChIInChI=1S/C19H19ClN2O5S/c1-4-27-19(25)13-12(10-7-5-6-8-11(10)20)14(18(24)26-3)17-22(15(13)21)16(23)9(2)28-17/h5-9,12H,4,21H2,1-3H3
InChIKeyXBWLSMKVSBZXTF-UHFFFAOYSA-N
XLogP2.52
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-O-ethyl 8-O-methyl 5-amino-7-(2-chlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?
The IUPAC name of 6-O-ethyl 8-O-methyl 5-amino-7-(2-chlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate (CID 4714330) is 6-O-ethyl 8-O-methyl 5-amino-7-(2-chlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate.
What is the SMILES notation for 6-O-ethyl 8-O-methyl 5-amino-7-(2-chlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?
The canonical SMILES for 6-O-ethyl 8-O-methyl 5-amino-7-(2-chlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate is CCOC(=O)C1=C(N)N2C(=O)C(C)SC2=C(C(=O)OC)C1c1ccccc1Cl.
What is the InChIKey of 6-O-ethyl 8-O-methyl 5-amino-7-(2-chlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?
The InChIKey is XBWLSMKVSBZXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O5S/c1-4-27-19(25)13-12(10-7-5-6-8-11(10)20)14(18(24)26-3)17-22(15(13)21)16(23)9(2)28-17/h5-9,12H,4,21H2,1-3H3.
What are the key properties of 6-O-ethyl 8-O-methyl 5-amino-7-(2-chlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?
6-O-ethyl 8-O-methyl 5-amino-7-(2-chlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate has a molecular weight of 422.89 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-ethyl 8-O-methyl 5-amino-7-(2-chlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate is sourced from PubChem (CID 4714330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).