4-chloro-2-pyrrolidin-1-yl-1,3-benzothiazole

C11H11ClN2S — CID 3238736

IUPAC4-chloro-2-pyrrolidin-1-yl-1,3-benzothiazole
SMILESClc1cccc2sc(N3CCCC3)nc12
InChIInChI=1S/C11H11ClN2S/c12-8-4-3-5-9-10(8)13-11(15-9)14-6-1-2-7-14/h3-5H,1-2,6-7H2
InChIKeyMTFFMPARLLJNRL-UHFFFAOYSA-N
MW238.74 g/mol
LogP3.55
Rot. Bonds1

About 4-chloro-2-pyrrolidin-1-yl-1,3-benzothiazole

4-chloro-2-pyrrolidin-1-yl-1,3-benzothiazole (PubChem CID 3238736) has the molecular formula C11H11ClN2S and a molecular weight of 238.74 g/mol. Its IUPAC name is 4-chloro-2-pyrrolidin-1-yl-1,3-benzothiazole.

Molecular Properties

Compound Name4-chloro-2-pyrrolidin-1-yl-1,3-benzothiazole
PubChem CID3238736
Molecular FormulaC11H11ClN2S
Molecular Weight238.74 g/mol
Exact Mass238.03
IUPAC Name4-chloro-2-pyrrolidin-1-yl-1,3-benzothiazole
SMILESClc1cccc2sc(N3CCCC3)nc12
InChIInChI=1S/C11H11ClN2S/c12-8-4-3-5-9-10(8)13-11(15-9)14-6-1-2-7-14/h3-5H,1-2,6-7H2
InChIKeyMTFFMPARLLJNRL-UHFFFAOYSA-N
XLogP3.55
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.74
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-pyrrolidin-1-yl-1,3-benzothiazole?
The IUPAC name of 4-chloro-2-pyrrolidin-1-yl-1,3-benzothiazole (CID 3238736) is 4-chloro-2-pyrrolidin-1-yl-1,3-benzothiazole.
What is the SMILES notation for 4-chloro-2-pyrrolidin-1-yl-1,3-benzothiazole?
The canonical SMILES for 4-chloro-2-pyrrolidin-1-yl-1,3-benzothiazole is Clc1cccc2sc(N3CCCC3)nc12.
What is the InChIKey of 4-chloro-2-pyrrolidin-1-yl-1,3-benzothiazole?
The InChIKey is MTFFMPARLLJNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2S/c12-8-4-3-5-9-10(8)13-11(15-9)14-6-1-2-7-14/h3-5H,1-2,6-7H2.
What are the key properties of 4-chloro-2-pyrrolidin-1-yl-1,3-benzothiazole?
4-chloro-2-pyrrolidin-1-yl-1,3-benzothiazole has a molecular weight of 238.74 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-pyrrolidin-1-yl-1,3-benzothiazole is sourced from PubChem (CID 3238736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).