4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one

C21H21N3O3S — CID 55329253

IUPAC4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCCC2c2nc3ccccc3s2)CN1Cc1ccco1
InChIInChI=1S/C21H21N3O3S/c25-19-11-14(12-23(19)13-15-5-4-10-27-15)21(26)24-9-3-7-17(24)20-22-16-6-1-2-8-18(16)28-20/h1-2,4-6,8,10,14,17H,3,7,9,11-13H2
InChIKeyRFMWZAFMKQRFAF-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.60
Rot. Bonds4

About 4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one

4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one (PubChem CID 55329253) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one
PubChem CID55329253
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCCC2c2nc3ccccc3s2)CN1Cc1ccco1
InChIInChI=1S/C21H21N3O3S/c25-19-11-14(12-23(19)13-15-5-4-10-27-15)21(26)24-9-3-7-17(24)20-22-16-6-1-2-8-18(16)28-20/h1-2,4-6,8,10,14,17H,3,7,9,11-13H2
InChIKeyRFMWZAFMKQRFAF-UHFFFAOYSA-N
XLogP3.60
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-benzylpyrrolidin-2-one
CID 8849590
4-[2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one
CID 51270023
(4R)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 94090973
(3R)-N-(1,3-benzothiazol-2-yl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 8882067
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 25388512
(4R)-1-(furan-2-ylmethyl)-4-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 95312335
(4R)-1-(furan-2-ylmethyl)-4-[(2S)-2-pyridin-3-ylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 99998905
(4S)-1-(furan-2-ylmethyl)-4-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 94136051
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[1-(furan-2-carbonyl)piperidin-4-yl]methanone
CID 41102831
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
1-(furan-2-ylmethyl)-4-[3-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 110886753

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one?
The IUPAC name of 4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one (CID 55329253) is 4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for 4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one is O=C1CC(C(=O)N2CCCC2c2nc3ccccc3s2)CN1Cc1ccco1.
What is the InChIKey of 4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one?
The InChIKey is RFMWZAFMKQRFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c25-19-11-14(12-23(19)13-15-5-4-10-27-15)21(26)24-9-3-7-17(24)20-22-16-6-1-2-8-18(16)28-20/h1-2,4-6,8,10,14,17H,3,7,9,11-13H2.
What are the key properties of 4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one?
4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one has a molecular weight of 395.48 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 55329253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).