1-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

C21H21N3O4S — CID 6494505

IUPAC1-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(N2CC(C(=O)Nc3nc4ccc(OC)cc4s3)CC2=O)cc1
InChIInChI=1S/C21H21N3O4S/c1-3-28-15-6-4-14(5-7-15)24-12-13(10-19(24)25)20(26)23-21-22-17-9-8-16(27-2)11-18(17)29-21/h4-9,11,13H,3,10,12H2,1-2H3,(H,22,23,26)
InChIKeyKTDAJLLSCFUIEO-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.70
Rot. Bonds6

About 1-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

1-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 6494505) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID6494505
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name1-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(N2CC(C(=O)Nc3nc4ccc(OC)cc4s3)CC2=O)cc1
InChIInChI=1S/C21H21N3O4S/c1-3-28-15-6-4-14(5-7-15)24-12-13(10-19(24)25)20(26)23-21-22-17-9-8-16(27-2)11-18(17)29-21/h4-9,11,13H,3,10,12H2,1-2H3,(H,22,23,26)
InChIKeyKTDAJLLSCFUIEO-UHFFFAOYSA-N
XLogP3.70
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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]-1,3-benzothiazole-6-carboxylate
CID 108739197
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 46578340
1-(2,6-diethylphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 108769810
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120469
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 41081126
1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969805
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 46596910
(3S)-1-(4-ethoxyphenyl)-N-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1072645
(3R)-1-(4-ethoxyphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
CID 7264060
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 24600011
ethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 6493237

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (CID 6494505) is 1-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is CCOc1ccc(N2CC(C(=O)Nc3nc4ccc(OC)cc4s3)CC2=O)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is KTDAJLLSCFUIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-3-28-15-6-4-14(5-7-15)24-12-13(10-19(24)25)20(26)23-21-22-17-9-8-16(27-2)11-18(17)29-21/h4-9,11,13H,3,10,12H2,1-2H3,(H,22,23,26).
What are the key properties of 1-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
1-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 411.48 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 6494505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).