ethyl 3-(4-methoxybenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-1H-indole]-4-carboxylate

C21H20N2O5S — CID 46015363

IUPACethyl 3-(4-methoxybenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-1H-indole]-4-carboxylate
SMILESCCOC(=O)C1CSC2(C(=O)Nc3ccccc32)N1C(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H20N2O5S/c1-3-28-19(25)17-12-29-21(15-6-4-5-7-16(15)22-20(21)26)23(17)18(24)13-8-10-14(27-2)11-9-13/h4-11,17H,3,12H2,1-2H3,(H,22,26)
InChIKeyZDVWIKKEDZZRTA-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.62
Rot. Bonds4

About ethyl 3-(4-methoxybenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-1H-indole]-4-carboxylate

ethyl 3-(4-methoxybenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-1H-indole]-4-carboxylate (PubChem CID 46015363) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is ethyl 3-(4-methoxybenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-1H-indole]-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methoxybenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-1H-indole]-4-carboxylate
PubChem CID46015363
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Nameethyl 3-(4-methoxybenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-1H-indole]-4-carboxylate
SMILESCCOC(=O)C1CSC2(C(=O)Nc3ccccc32)N1C(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H20N2O5S/c1-3-28-19(25)17-12-29-21(15-6-4-5-7-16(15)22-20(21)26)23(17)18(24)13-8-10-14(27-2)11-9-13/h4-11,17H,3,12H2,1-2H3,(H,22,26)
InChIKeyZDVWIKKEDZZRTA-UHFFFAOYSA-N
XLogP2.62
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(2',4-dioxospiro[1,3-thiazolidine-2,3'-1H-indole]-3-yl)acetate
CID 43842432
(2R,5S)-3-(4-methoxyphenyl)-5-methylspiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione
CID 902536
ethyl (3R,4S)-1-(4-methoxybenzoyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 1379104
ethyl (2R,3R)-1-(4-methoxyphenyl)-3-phenylaziridine-2-carboxylate
CID 11033818
ethyl (2S,3S)-3-(4-methoxyphenyl)-1-phenylaziridine-2-carboxylate
CID 15761716
ethyl (3S,9bR)-9b-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
CID 7084654
ethyl (2R,3S)-1-(4-methoxyphenyl)-3-(4-phenylbenzoyl)aziridine-2-carboxylate
CID 101477415
ethyl (1'S,3'S)-3'-benzoyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
CID 122194579
ethyl 3-fluoro-2-oxo-1H-indole-3-carboxylate
CID 11195429
ethyl 1-[(4-methoxyphenyl)carbamoyl]-3-oxo-2,4-dihydroquinoxaline-2-carboxylate
CID 10832867
ethane;ethyl 2-[3-(2-ethoxy-2-oxoethyl)-2-oxo-1H-indol-3-yl]acetate
CID 143412734
butyl (2S,4S)-3-(4-methoxybenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 7417425

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methoxybenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-1H-indole]-4-carboxylate?
The IUPAC name of ethyl 3-(4-methoxybenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-1H-indole]-4-carboxylate (CID 46015363) is ethyl 3-(4-methoxybenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-1H-indole]-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-methoxybenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-1H-indole]-4-carboxylate?
The canonical SMILES for ethyl 3-(4-methoxybenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-1H-indole]-4-carboxylate is CCOC(=O)C1CSC2(C(=O)Nc3ccccc32)N1C(=O)c1ccc(OC)cc1.
What is the InChIKey of ethyl 3-(4-methoxybenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-1H-indole]-4-carboxylate?
The InChIKey is ZDVWIKKEDZZRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-3-28-19(25)17-12-29-21(15-6-4-5-7-16(15)22-20(21)26)23(17)18(24)13-8-10-14(27-2)11-9-13/h4-11,17H,3,12H2,1-2H3,(H,22,26).
What are the key properties of ethyl 3-(4-methoxybenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-1H-indole]-4-carboxylate?
ethyl 3-(4-methoxybenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-1H-indole]-4-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methoxybenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-1H-indole]-4-carboxylate is sourced from PubChem (CID 46015363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).