3-(1,3-benzothiazol-2-yl)propyl 1-cyclopentyl-5-oxopyrrolidine-3-carboxylate

C20H24N2O3S — CID 71888709

IUPAC3-(1,3-benzothiazol-2-yl)propyl 1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
SMILESO=C(OCCCc1nc2ccccc2s1)C1CC(=O)N(C2CCCC2)C1
InChIInChI=1S/C20H24N2O3S/c23-19-12-14(13-22(19)15-6-1-2-7-15)20(24)25-11-5-10-18-21-16-8-3-4-9-17(16)26-18/h3-4,8-9,14-15H,1-2,5-7,10-13H2
InChIKeyDEFXJCMEUKXGQN-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.56
Rot. Bonds6

About 3-(1,3-benzothiazol-2-yl)propyl 1-cyclopentyl-5-oxopyrrolidine-3-carboxylate

3-(1,3-benzothiazol-2-yl)propyl 1-cyclopentyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 71888709) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)propyl 1-cyclopentyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)propyl 1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
PubChem CID71888709
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name3-(1,3-benzothiazol-2-yl)propyl 1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
SMILESO=C(OCCCc1nc2ccccc2s1)C1CC(=O)N(C2CCCC2)C1
InChIInChI=1S/C20H24N2O3S/c23-19-12-14(13-22(19)15-6-1-2-7-15)20(24)25-11-5-10-18-21-16-8-3-4-9-17(16)26-18/h3-4,8-9,14-15H,1-2,5-7,10-13H2
InChIKeyDEFXJCMEUKXGQN-UHFFFAOYSA-N
XLogP3.56
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8567914
2-(1,3-benzothiazol-2-yl)ethyl cyclohexanecarboxylate
CID 78823092
butyl 1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 113221179
methyl 1-[2-(1,3-benzothiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168694225
1,3-benzothiazol-2-ylmethyl cyclobutanecarboxylate
CID 78760113
[2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (3S)-1-cyclohexyl-5-oxopyrrolidine-3-carboxylate
CID 9166154
(3S)-1-cyclopentyl-5-oxo-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 9364804
ethyl (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 94077568
[2-(4-bromophenyl)-2-oxoethyl] 1-cyclohexyl-5-oxopyrrolidine-3-carboxylate
CID 3736756
(2-methyl-2-phenylpropyl) (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 97010220
(3R)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
CID 94144468
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8567917

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)propyl 1-cyclopentyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)propyl 1-cyclopentyl-5-oxopyrrolidine-3-carboxylate (CID 71888709) is 3-(1,3-benzothiazol-2-yl)propyl 1-cyclopentyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)propyl 1-cyclopentyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)propyl 1-cyclopentyl-5-oxopyrrolidine-3-carboxylate is O=C(OCCCc1nc2ccccc2s1)C1CC(=O)N(C2CCCC2)C1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)propyl 1-cyclopentyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is DEFXJCMEUKXGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c23-19-12-14(13-22(19)15-6-1-2-7-15)20(24)25-11-5-10-18-21-16-8-3-4-9-17(16)26-18/h3-4,8-9,14-15H,1-2,5-7,10-13H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)propyl 1-cyclopentyl-5-oxopyrrolidine-3-carboxylate?
3-(1,3-benzothiazol-2-yl)propyl 1-cyclopentyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 372.49 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)propyl 1-cyclopentyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 71888709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).