ethyl 3-(4-chlorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-oxo-5,7-dihydro-[1,2]thiazolo[5,4-c]pyridine-5-carboxylate

C24H23ClN2O5S — CID 68630411

IUPACethyl 3-(4-chlorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-oxo-5,7-dihydro-[1,2]thiazolo[5,4-c]pyridine-5-carboxylate
SMILESCCOC(=O)C1C(=O)c2c(-c3ccc(Cl)cc3)nsc2CN1Cc1ccc(OC)cc1OC
InChIInChI=1S/C24H23ClN2O5S/c1-4-32-24(29)22-23(28)20-19(33-26-21(20)14-5-8-16(25)9-6-14)13-27(22)12-15-7-10-17(30-2)11-18(15)31-3/h5-11,22H,4,12-13H2,1-3H3
InChIKeySFDYCBXTDSMSTI-UHFFFAOYSA-N
MW486.98 g/mol
LogP4.61
Rot. Bonds7

About ethyl 3-(4-chlorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-oxo-5,7-dihydro-[1,2]thiazolo[5,4-c]pyridine-5-carboxylate

ethyl 3-(4-chlorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-oxo-5,7-dihydro-[1,2]thiazolo[5,4-c]pyridine-5-carboxylate (PubChem CID 68630411) has the molecular formula C24H23ClN2O5S and a molecular weight of 486.98 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-oxo-5,7-dihydro-[1,2]thiazolo[5,4-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-oxo-5,7-dihydro-[1,2]thiazolo[5,4-c]pyridine-5-carboxylate
PubChem CID68630411
Molecular FormulaC24H23ClN2O5S
Molecular Weight486.98 g/mol
Exact Mass486.10
IUPAC Nameethyl 3-(4-chlorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-oxo-5,7-dihydro-[1,2]thiazolo[5,4-c]pyridine-5-carboxylate
SMILESCCOC(=O)C1C(=O)c2c(-c3ccc(Cl)cc3)nsc2CN1Cc1ccc(OC)cc1OC
InChIInChI=1S/C24H23ClN2O5S/c1-4-32-24(29)22-23(28)20-19(33-26-21(20)14-5-8-16(25)9-6-14)13-27(22)12-15-7-10-17(30-2)11-18(15)31-3/h5-11,22H,4,12-13H2,1-3H3
InChIKeySFDYCBXTDSMSTI-UHFFFAOYSA-N
XLogP4.61
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxopyrrolidine-3-carboxylate
CID 23053060
ethyl (3R,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylate
CID 139562097
5-[(2,4-dimethoxyphenyl)methyl]-2-naphthalen-2-yl-7-oxo-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-6-carboxylic acid
CID 141191052
5-[(2,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-7-oxo-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-6-carboxylic acid
CID 141191020
ethyl 9-chloro-7-[(2,4-dimethoxyphenyl)methyl]-6-oxo-5H-imidazo[1,2-d][1,4]benzodiazepine-3-carboxylate
CID 169216450
ethyl (3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylate
CID 1377071
[(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid
CID 18601858
(3S,4R)-3-chloro-1-[(2,4-dimethoxyphenyl)methyl]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one
CID 56624269
methyl (3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylate
CID 86680346
ethyl 2-[1-[(2,4-dimethoxyphenyl)methyl]-6-(4-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 15485520
ethyl 2-chloro-6-[(2,4-dimethoxyphenyl)methyl]-8-ethyl-5,5-dimethyl-7-oxo-1,6-naphthyridine-8-carboxylate
CID 130297891
ethyl (4S,7S)-7-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6967660

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-oxo-5,7-dihydro-[1,2]thiazolo[5,4-c]pyridine-5-carboxylate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-oxo-5,7-dihydro-[1,2]thiazolo[5,4-c]pyridine-5-carboxylate (CID 68630411) is ethyl 3-(4-chlorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-oxo-5,7-dihydro-[1,2]thiazolo[5,4-c]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-oxo-5,7-dihydro-[1,2]thiazolo[5,4-c]pyridine-5-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-oxo-5,7-dihydro-[1,2]thiazolo[5,4-c]pyridine-5-carboxylate is CCOC(=O)C1C(=O)c2c(-c3ccc(Cl)cc3)nsc2CN1Cc1ccc(OC)cc1OC.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-oxo-5,7-dihydro-[1,2]thiazolo[5,4-c]pyridine-5-carboxylate?
The InChIKey is SFDYCBXTDSMSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O5S/c1-4-32-24(29)22-23(28)20-19(33-26-21(20)14-5-8-16(25)9-6-14)13-27(22)12-15-7-10-17(30-2)11-18(15)31-3/h5-11,22H,4,12-13H2,1-3H3.
What are the key properties of ethyl 3-(4-chlorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-oxo-5,7-dihydro-[1,2]thiazolo[5,4-c]pyridine-5-carboxylate?
ethyl 3-(4-chlorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-oxo-5,7-dihydro-[1,2]thiazolo[5,4-c]pyridine-5-carboxylate has a molecular weight of 486.98 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-oxo-5,7-dihydro-[1,2]thiazolo[5,4-c]pyridine-5-carboxylate is sourced from PubChem (CID 68630411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).