ethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate

C22H21N3O5S — CID 108739197

IUPACethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)C3CC(=O)N(c4ccc(OC)cc4)C3)sc2c1
InChIInChI=1S/C22H21N3O5S/c1-3-30-21(28)13-4-9-17-18(10-13)31-22(23-17)24-20(27)14-11-19(26)25(12-14)15-5-7-16(29-2)8-6-15/h4-10,14H,3,11-12H2,1-2H3,(H,23,24,27)
InChIKeyLFTZCXIMICPFEC-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.47
Rot. Bonds6

About ethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 108739197) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is ethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID108739197
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Nameethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)C3CC(=O)N(c4ccc(OC)cc4)C3)sc2c1
InChIInChI=1S/C22H21N3O5S/c1-3-30-21(28)13-4-9-17-18(10-13)31-22(23-17)24-20(27)14-11-19(26)25(12-14)15-5-7-16(29-2)8-6-15/h4-10,14H,3,11-12H2,1-2H3,(H,23,24,27)
InChIKeyLFTZCXIMICPFEC-UHFFFAOYSA-N
XLogP3.47
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 6494505
1-(4-fluorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17310626
ethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 6493237
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 46578340
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 41081126
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 24600011
1-(4-fluorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17310627
(3S)-1-(3-methoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 40932407
N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108745531
1-(2-methoxy-5-methylphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17191964
dimethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,4-dicarboxylate
CID 6493190
1-(2,6-diethylphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 108769810

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate (CID 108739197) is ethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)C3CC(=O)N(c4ccc(OC)cc4)C3)sc2c1.
What is the InChIKey of ethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is LFTZCXIMICPFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-3-30-21(28)13-4-9-17-18(10-13)31-22(23-17)24-20(27)14-11-19(26)25(12-14)15-5-7-16(29-2)8-6-15/h4-10,14H,3,11-12H2,1-2H3,(H,23,24,27).
What are the key properties of ethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 439.49 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 108739197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).