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

C16H16Cl2N2OS — CID 51183566

IUPAC[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,2-dichloro-1-methylcyclopropyl)methanone
SMILESCC1(C(=O)N2CCCC2c2nc3ccccc3s2)CC1(Cl)Cl
InChIInChI=1S/C16H16Cl2N2OS/c1-15(9-16(15,17)18)14(21)20-8-4-6-11(20)13-19-10-5-2-3-7-12(10)22-13/h2-3,5,7,11H,4,6,8-9H2,1H3
InChIKeyYPBVAIQKRZPNGC-UHFFFAOYSA-N
MW355.29 g/mol
LogP4.54
Rot. Bonds2

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

[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,2-dichloro-1-methylcyclopropyl)methanone (PubChem CID 51183566) has the molecular formula C16H16Cl2N2OS and a molecular weight of 355.29 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,2-dichloro-1-methylcyclopropyl)methanone.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,2-dichloro-1-methylcyclopropyl)methanone
PubChem CID51183566
Molecular FormulaC16H16Cl2N2OS
Molecular Weight355.29 g/mol
Exact Mass354.04
IUPAC Name[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,2-dichloro-1-methylcyclopropyl)methanone
SMILESCC1(C(=O)N2CCCC2c2nc3ccccc3s2)CC1(Cl)Cl
InChIInChI=1S/C16H16Cl2N2OS/c1-15(9-16(15,17)18)14(21)20-8-4-6-11(20)13-19-10-5-2-3-7-12(10)22-13/h2-3,5,7,11H,4,6,8-9H2,1H3
InChIKeyYPBVAIQKRZPNGC-UHFFFAOYSA-N
XLogP4.54
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.29
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,2-dichlorocyclopropyl)methanone
CID 78769051
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
(4R)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 94090973
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 51143363
[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
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
2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 51143373
3-amino-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502466

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,2-dichloro-1-methylcyclopropyl)methanone?
The IUPAC name of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,2-dichloro-1-methylcyclopropyl)methanone (CID 51183566) is [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,2-dichloro-1-methylcyclopropyl)methanone.
What is the SMILES notation for [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,2-dichloro-1-methylcyclopropyl)methanone?
The canonical SMILES for [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,2-dichloro-1-methylcyclopropyl)methanone is CC1(C(=O)N2CCCC2c2nc3ccccc3s2)CC1(Cl)Cl.
What is the InChIKey of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,2-dichloro-1-methylcyclopropyl)methanone?
The InChIKey is YPBVAIQKRZPNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2OS/c1-15(9-16(15,17)18)14(21)20-8-4-6-11(20)13-19-10-5-2-3-7-12(10)22-13/h2-3,5,7,11H,4,6,8-9H2,1H3.
What are the key properties of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,2-dichloro-1-methylcyclopropyl)methanone?
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,2-dichloro-1-methylcyclopropyl)methanone has a molecular weight of 355.29 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,2-dichloro-1-methylcyclopropyl)methanone is sourced from PubChem (CID 51183566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).