4,6-dichloro-2-pyrrolidin-1-yl-1,3-benzothiazole

C11H10Cl2N2S — CID 2739035

IUPAC4,6-dichloro-2-pyrrolidin-1-yl-1,3-benzothiazole
SMILESClc1cc(Cl)c2nc(N3CCCC3)sc2c1
InChIInChI=1S/C11H10Cl2N2S/c12-7-5-8(13)10-9(6-7)16-11(14-10)15-3-1-2-4-15/h5-6H,1-4H2
InChIKeyCBWZVHLZQNPZMS-UHFFFAOYSA-N
MW273.19 g/mol
LogP4.20
Rot. Bonds1

About 4,6-dichloro-2-pyrrolidin-1-yl-1,3-benzothiazole

4,6-dichloro-2-pyrrolidin-1-yl-1,3-benzothiazole (PubChem CID 2739035) has the molecular formula C11H10Cl2N2S and a molecular weight of 273.19 g/mol. Its IUPAC name is 4,6-dichloro-2-pyrrolidin-1-yl-1,3-benzothiazole.

Molecular Properties

Compound Name4,6-dichloro-2-pyrrolidin-1-yl-1,3-benzothiazole
PubChem CID2739035
Molecular FormulaC11H10Cl2N2S
Molecular Weight273.19 g/mol
Exact Mass271.99
IUPAC Name4,6-dichloro-2-pyrrolidin-1-yl-1,3-benzothiazole
SMILESClc1cc(Cl)c2nc(N3CCCC3)sc2c1
InChIInChI=1S/C11H10Cl2N2S/c12-7-5-8(13)10-9(6-7)16-11(14-10)15-3-1-2-4-15/h5-6H,1-4H2
InChIKeyCBWZVHLZQNPZMS-UHFFFAOYSA-N
XLogP4.20
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-pyrrolidin-1-yl-1,3-benzothiazole?
The IUPAC name of 4,6-dichloro-2-pyrrolidin-1-yl-1,3-benzothiazole (CID 2739035) is 4,6-dichloro-2-pyrrolidin-1-yl-1,3-benzothiazole.
What is the SMILES notation for 4,6-dichloro-2-pyrrolidin-1-yl-1,3-benzothiazole?
The canonical SMILES for 4,6-dichloro-2-pyrrolidin-1-yl-1,3-benzothiazole is Clc1cc(Cl)c2nc(N3CCCC3)sc2c1.
What is the InChIKey of 4,6-dichloro-2-pyrrolidin-1-yl-1,3-benzothiazole?
The InChIKey is CBWZVHLZQNPZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2S/c12-7-5-8(13)10-9(6-7)16-11(14-10)15-3-1-2-4-15/h5-6H,1-4H2.
What are the key properties of 4,6-dichloro-2-pyrrolidin-1-yl-1,3-benzothiazole?
4,6-dichloro-2-pyrrolidin-1-yl-1,3-benzothiazole has a molecular weight of 273.19 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-pyrrolidin-1-yl-1,3-benzothiazole is sourced from PubChem (CID 2739035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).