6-O-butyl 8-O-ethyl 5-amino-7-(2,4-dichlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate

C22H24Cl2N2O5S — CID 4676446

IUPAC6-O-butyl 8-O-ethyl 5-amino-7-(2,4-dichlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
SMILESCCCCOC(=O)C1=C(N)N2C(=O)C(C)SC2=C(C(=O)OCC)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H24Cl2N2O5S/c1-4-6-9-31-21(28)16-15(13-8-7-12(23)10-14(13)24)17(22(29)30-5-2)20-26(18(16)25)19(27)11(3)32-20/h7-8,10-11,15H,4-6,9,25H2,1-3H3
InChIKeyXWIOSDLWPCMRLH-UHFFFAOYSA-N
MW499.42 g/mol
LogP4.34
Rot. Bonds7

About 6-O-butyl 8-O-ethyl 5-amino-7-(2,4-dichlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate

6-O-butyl 8-O-ethyl 5-amino-7-(2,4-dichlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate (PubChem CID 4676446) has the molecular formula C22H24Cl2N2O5S and a molecular weight of 499.42 g/mol. Its IUPAC name is 6-O-butyl 8-O-ethyl 5-amino-7-(2,4-dichlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate.

Molecular Properties

Compound Name6-O-butyl 8-O-ethyl 5-amino-7-(2,4-dichlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
PubChem CID4676446
Molecular FormulaC22H24Cl2N2O5S
Molecular Weight499.42 g/mol
Exact Mass498.08
IUPAC Name6-O-butyl 8-O-ethyl 5-amino-7-(2,4-dichlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
SMILESCCCCOC(=O)C1=C(N)N2C(=O)C(C)SC2=C(C(=O)OCC)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H24Cl2N2O5S/c1-4-6-9-31-21(28)16-15(13-8-7-12(23)10-14(13)24)17(22(29)30-5-2)20-26(18(16)25)19(27)11(3)32-20/h7-8,10-11,15H,4-6,9,25H2,1-3H3
InChIKeyXWIOSDLWPCMRLH-UHFFFAOYSA-N
XLogP4.34
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.42
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-O-butyl 8-O-ethyl 5-amino-7-(2,4-dichlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?
The IUPAC name of 6-O-butyl 8-O-ethyl 5-amino-7-(2,4-dichlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate (CID 4676446) is 6-O-butyl 8-O-ethyl 5-amino-7-(2,4-dichlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate.
What is the SMILES notation for 6-O-butyl 8-O-ethyl 5-amino-7-(2,4-dichlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?
The canonical SMILES for 6-O-butyl 8-O-ethyl 5-amino-7-(2,4-dichlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate is CCCCOC(=O)C1=C(N)N2C(=O)C(C)SC2=C(C(=O)OCC)C1c1ccc(Cl)cc1Cl.
What is the InChIKey of 6-O-butyl 8-O-ethyl 5-amino-7-(2,4-dichlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?
The InChIKey is XWIOSDLWPCMRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O5S/c1-4-6-9-31-21(28)16-15(13-8-7-12(23)10-14(13)24)17(22(29)30-5-2)20-26(18(16)25)19(27)11(3)32-20/h7-8,10-11,15H,4-6,9,25H2,1-3H3.
What are the key properties of 6-O-butyl 8-O-ethyl 5-amino-7-(2,4-dichlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?
6-O-butyl 8-O-ethyl 5-amino-7-(2,4-dichlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate has a molecular weight of 499.42 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-butyl 8-O-ethyl 5-amino-7-(2,4-dichlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate is sourced from PubChem (CID 4676446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).