ethyl 4-[2-(2-chloroquinolin-3-yl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoate

C22H19ClN2O3S — CID 11080448

IUPACethyl 4-[2-(2-chloroquinolin-3-yl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(C)SC2c2cc3ccccc3nc2Cl)cc1
InChIInChI=1S/C22H19ClN2O3S/c1-3-28-22(27)14-8-10-16(11-9-14)25-20(26)13(2)29-21(25)17-12-15-6-4-5-7-18(15)24-19(17)23/h4-13,21H,3H2,1-2H3
InChIKeyAWPPPXOUXGUHDV-UHFFFAOYSA-N
MW426.93 g/mol
LogP5.23
Rot. Bonds4

About ethyl 4-[2-(2-chloroquinolin-3-yl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoate

ethyl 4-[2-(2-chloroquinolin-3-yl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoate (PubChem CID 11080448) has the molecular formula C22H19ClN2O3S and a molecular weight of 426.93 g/mol. Its IUPAC name is ethyl 4-[2-(2-chloroquinolin-3-yl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(2-chloroquinolin-3-yl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoate
PubChem CID11080448
Molecular FormulaC22H19ClN2O3S
Molecular Weight426.93 g/mol
Exact Mass426.08
IUPAC Nameethyl 4-[2-(2-chloroquinolin-3-yl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(C)SC2c2cc3ccccc3nc2Cl)cc1
InChIInChI=1S/C22H19ClN2O3S/c1-3-28-22(27)14-8-10-16(11-9-14)25-20(26)13(2)29-21(25)17-12-15-6-4-5-7-18(15)24-19(17)23/h4-13,21H,3H2,1-2H3
InChIKeyAWPPPXOUXGUHDV-UHFFFAOYSA-N
XLogP5.23
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.93
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl 4-[2-(2-chloroquinolin-3-yl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoate with MolForge

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Related Compounds

2-(2-chloroquinolin-3-yl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 11100740
ethyl (2R,5S)-5-(2-chlorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 7188178
ethyl 4-(4-oxo-8-oxa-3-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-yl)benzoate
CID 42628300
ethyl 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzoate
CID 86294187
ethyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 744635
ethyl 4-[(3aR,6aS)-3-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
CID 7707410
ethyl 4-[3-(2,6-dichlorobenzoyl)-2-methyl-2H-benzimidazol-1-yl]benzoate
CID 118007647
ethyl 4-[(2S,3S)-3-(4-chloro-2-methylphenoxy)-2-(2-methoxyphenyl)-4-oxoazetidin-1-yl]benzoate
CID 1046342
ethyl 2-ethylquinoline-6-carboxylate
CID 142697026
ethyl 4-[4-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 108768806
ethyl 4-[(2R,3R)-3-(4-methoxyphenoxy)-2-(2-methoxyphenyl)-4-oxoazetidin-1-yl]benzoate
CID 1314163
ethyl 4-(9-phenylacridin-2-yl)benzoate
CID 132505000

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-chloroquinolin-3-yl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoate?
The IUPAC name of ethyl 4-[2-(2-chloroquinolin-3-yl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoate (CID 11080448) is ethyl 4-[2-(2-chloroquinolin-3-yl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[2-(2-chloroquinolin-3-yl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoate?
The canonical SMILES for ethyl 4-[2-(2-chloroquinolin-3-yl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C(C)SC2c2cc3ccccc3nc2Cl)cc1.
What is the InChIKey of ethyl 4-[2-(2-chloroquinolin-3-yl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoate?
The InChIKey is AWPPPXOUXGUHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3S/c1-3-28-22(27)14-8-10-16(11-9-14)25-20(26)13(2)29-21(25)17-12-15-6-4-5-7-18(15)24-19(17)23/h4-13,21H,3H2,1-2H3.
What are the key properties of ethyl 4-[2-(2-chloroquinolin-3-yl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoate?
ethyl 4-[2-(2-chloroquinolin-3-yl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoate has a molecular weight of 426.93 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-chloroquinolin-3-yl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoate is sourced from PubChem (CID 11080448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).