bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone

C23H22N4OS2 — CID 47087499

IUPACbis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CCCC1c1nc2ccccc2s1)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C23H22N4OS2/c28-23(26-13-5-9-17(26)21-24-15-7-1-3-11-19(15)29-21)27-14-6-10-18(27)22-25-16-8-2-4-12-20(16)30-22/h1-4,7-8,11-12,17-18H,5-6,9-10,13-14H2
InChIKeyDBGDOGRJRBHYRW-UHFFFAOYSA-N
MW434.59 g/mol
LogP6.00
Rot. Bonds2

About bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone

bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 47087499) has the molecular formula C23H22N4OS2 and a molecular weight of 434.59 g/mol. Its IUPAC name is bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namebis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID47087499
Molecular FormulaC23H22N4OS2
Molecular Weight434.59 g/mol
Exact Mass434.12
IUPAC Namebis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CCCC1c1nc2ccccc2s1)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C23H22N4OS2/c28-23(26-13-5-9-17(26)21-24-15-7-1-3-11-19(15)29-21)27-14-6-10-18(27)22-25-16-8-2-4-12-20(16)30-22/h1-4,7-8,11-12,17-18H,5-6,9-10,13-14H2
InChIKeyDBGDOGRJRBHYRW-UHFFFAOYSA-N
XLogP6.00
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.59
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 51143363
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,2-dichlorocyclopropyl)methanone
CID 78769051
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 18097481
1-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 78798776
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 9204809
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 26729542
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 31920191
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,2-dichloro-1-methylcyclopropyl)methanone
CID 51183566
(E)-3-(1,3-benzothiazol-2-yl)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 2453598
2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 51143373
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone
CID 41321083

Frequently Asked Questions

What is the IUPAC name of bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone (CID 47087499) is bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone is O=C(N1CCCC1c1nc2ccccc2s1)N1CCCC1c1nc2ccccc2s1.
What is the InChIKey of bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is DBGDOGRJRBHYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS2/c28-23(26-13-5-9-17(26)21-24-15-7-1-3-11-19(15)29-21)27-14-6-10-18(27)22-25-16-8-2-4-12-20(16)30-22/h1-4,7-8,11-12,17-18H,5-6,9-10,13-14H2.
What are the key properties of bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone?
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 434.59 g/mol, XLogP of 6.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 47087499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).