ethyl 5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C21H23N3O3S — CID 112789783

IUPACethyl 5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC2c2nc3ccccc3s2)c1C
InChIInChI=1S/C21H23N3O3S/c1-4-27-21(26)17-12(2)18(22-13(17)3)20(25)24-11-7-9-15(24)19-23-14-8-5-6-10-16(14)28-19/h5-6,8,10,15,22H,4,7,9,11H2,1-3H3
InChIKeyXEEYEQGFAKXLHV-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.40
Rot. Bonds4

About ethyl 5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 112789783) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is ethyl 5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID112789783
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Nameethyl 5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC2c2nc3ccccc3s2)c1C
InChIInChI=1S/C21H23N3O3S/c1-4-27-21(26)17-12(2)18(22-13(17)3)20(25)24-11-7-9-15(24)19-23-14-8-5-6-10-16(14)28-19/h5-6,8,10,15,22H,4,7,9,11H2,1-3H3
InChIKeyXEEYEQGFAKXLHV-UHFFFAOYSA-N
XLogP4.40
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 5-[2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51270029
methyl 5-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 78788021
propan-2-yl 5-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51927103
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 94662284
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 31920191
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
butyl (2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate
CID 95724560
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone
CID 9377898
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(6-ethoxy-1H-indol-2-yl)methanone
CID 55822510
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1,3-benzothiazole-2-carboxylate
CID 2340177
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 18097481

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 112789783) is ethyl 5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC2c2nc3ccccc3s2)c1C.
What is the InChIKey of ethyl 5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is XEEYEQGFAKXLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-4-27-21(26)17-12(2)18(22-13(17)3)20(25)24-11-7-9-15(24)19-23-14-8-5-6-10-16(14)28-19/h5-6,8,10,15,22H,4,7,9,11H2,1-3H3.
What are the key properties of ethyl 5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 112789783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).