[1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone

C17H20ClN3O2S — CID 166603590

IUPAC[1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(Cl)c2sc(N3CCC(C(=O)N4CCCC4)C3)nc12
InChIInChI=1S/C17H20ClN3O2S/c1-23-13-5-4-12(18)15-14(13)19-17(24-15)21-9-6-11(10-21)16(22)20-7-2-3-8-20/h4-5,11H,2-3,6-10H2,1H3
InChIKeyPIRVQHUGNZVTSZ-UHFFFAOYSA-N
MW365.89 g/mol
LogP3.41
Rot. Bonds3

About [1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone

[1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 166603590) has the molecular formula C17H20ClN3O2S and a molecular weight of 365.89 g/mol. Its IUPAC name is [1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID166603590
Molecular FormulaC17H20ClN3O2S
Molecular Weight365.89 g/mol
Exact Mass365.10
IUPAC Name[1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(Cl)c2sc(N3CCC(C(=O)N4CCCC4)C3)nc12
InChIInChI=1S/C17H20ClN3O2S/c1-23-13-5-4-12(18)15-14(13)19-17(24-15)21-9-6-11(10-21)16(22)20-7-2-3-8-20/h4-5,11H,2-3,6-10H2,1H3
InChIKeyPIRVQHUGNZVTSZ-UHFFFAOYSA-N
XLogP3.41
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.89
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 155976420
[1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone
CID 165435704
(4-butylcyclohexyl)-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43994825
1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N,N-dimethylpyrrolidine-3-carboxamide
CID 171705298
2-[1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]propan-2-ol
CID 172893515
[1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-morpholin-4-ylmethanone
CID 165435628
cyclohexyl-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7292682
1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
CID 52903711
N-[1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-N,1-dimethylpyrazole-4-carboxamide
CID 172904226
[1-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 166606166
1-[4-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone
CID 18580616
[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 25284725

Frequently Asked Questions

What is the IUPAC name of [1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone (CID 166603590) is [1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone is COc1ccc(Cl)c2sc(N3CCC(C(=O)N4CCCC4)C3)nc12.
What is the InChIKey of [1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is PIRVQHUGNZVTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2S/c1-23-13-5-4-12(18)15-14(13)19-17(24-15)21-9-6-11(10-21)16(22)20-7-2-3-8-20/h4-5,11H,2-3,6-10H2,1H3.
What are the key properties of [1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
[1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 365.89 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 166603590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).