4-[1-(4-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]morpholine

C15H18ClN3OS — CID 172900775

IUPAC4-[1-(4-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]morpholine
SMILESClc1cccc2sc(N3CCC(N4CCOCC4)C3)nc12
InChIInChI=1S/C15H18ClN3OS/c16-12-2-1-3-13-14(12)17-15(21-13)19-5-4-11(10-19)18-6-8-20-9-7-18/h1-3,11H,4-10H2
InChIKeyJXFGNSRLEGIPGU-UHFFFAOYSA-N
MW323.85 g/mol
LogP2.86
Rot. Bonds2

About 4-[1-(4-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]morpholine

4-[1-(4-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]morpholine (PubChem CID 172900775) has the molecular formula C15H18ClN3OS and a molecular weight of 323.85 g/mol. Its IUPAC name is 4-[1-(4-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]morpholine.

Molecular Properties

Compound Name4-[1-(4-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]morpholine
PubChem CID172900775
Molecular FormulaC15H18ClN3OS
Molecular Weight323.85 g/mol
Exact Mass323.09
IUPAC Name4-[1-(4-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]morpholine
SMILESClc1cccc2sc(N3CCC(N4CCOCC4)C3)nc12
InChIInChI=1S/C15H18ClN3OS/c16-12-2-1-3-13-14(12)17-15(21-13)19-5-4-11(10-19)18-6-8-20-9-7-18/h1-3,11H,4-10H2
InChIKeyJXFGNSRLEGIPGU-UHFFFAOYSA-N
XLogP2.86
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]morpholine?
The IUPAC name of 4-[1-(4-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]morpholine (CID 172900775) is 4-[1-(4-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]morpholine.
What is the SMILES notation for 4-[1-(4-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]morpholine?
The canonical SMILES for 4-[1-(4-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]morpholine is Clc1cccc2sc(N3CCC(N4CCOCC4)C3)nc12.
What is the InChIKey of 4-[1-(4-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]morpholine?
The InChIKey is JXFGNSRLEGIPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3OS/c16-12-2-1-3-13-14(12)17-15(21-13)19-5-4-11(10-19)18-6-8-20-9-7-18/h1-3,11H,4-10H2.
What are the key properties of 4-[1-(4-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]morpholine?
4-[1-(4-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]morpholine has a molecular weight of 323.85 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]morpholine is sourced from PubChem (CID 172900775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).