6-chloro-2-(3-methylpyrrolidin-3-yl)-1,3-benzothiazole

C12H13ClN2S — CID 79528379

IUPAC6-chloro-2-(3-methylpyrrolidin-3-yl)-1,3-benzothiazole
SMILESCC1(c2nc3ccc(Cl)cc3s2)CCNC1
InChIInChI=1S/C12H13ClN2S/c1-12(4-5-14-7-12)11-15-9-3-2-8(13)6-10(9)16-11/h2-3,6,14H,4-5,7H2,1H3
InChIKeyMHJGPUPUFYAOGC-UHFFFAOYSA-N
MW252.77 g/mol
LogP3.20
Rot. Bonds1

About 6-chloro-2-(3-methylpyrrolidin-3-yl)-1,3-benzothiazole

6-chloro-2-(3-methylpyrrolidin-3-yl)-1,3-benzothiazole (PubChem CID 79528379) has the molecular formula C12H13ClN2S and a molecular weight of 252.77 g/mol. Its IUPAC name is 6-chloro-2-(3-methylpyrrolidin-3-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-chloro-2-(3-methylpyrrolidin-3-yl)-1,3-benzothiazole
PubChem CID79528379
Molecular FormulaC12H13ClN2S
Molecular Weight252.77 g/mol
Exact Mass252.05
IUPAC Name6-chloro-2-(3-methylpyrrolidin-3-yl)-1,3-benzothiazole
SMILESCC1(c2nc3ccc(Cl)cc3s2)CCNC1
InChIInChI=1S/C12H13ClN2S/c1-12(4-5-14-7-12)11-15-9-3-2-8(13)6-10(9)16-11/h2-3,6,14H,4-5,7H2,1H3
InChIKeyMHJGPUPUFYAOGC-UHFFFAOYSA-N
XLogP3.20
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-chloro-2-(3-methylpyrrolidin-3-yl)-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(3-methylpyrrolidin-3-yl)-1,3-benzothiazole?
The IUPAC name of 6-chloro-2-(3-methylpyrrolidin-3-yl)-1,3-benzothiazole (CID 79528379) is 6-chloro-2-(3-methylpyrrolidin-3-yl)-1,3-benzothiazole.
What is the SMILES notation for 6-chloro-2-(3-methylpyrrolidin-3-yl)-1,3-benzothiazole?
The canonical SMILES for 6-chloro-2-(3-methylpyrrolidin-3-yl)-1,3-benzothiazole is CC1(c2nc3ccc(Cl)cc3s2)CCNC1.
What is the InChIKey of 6-chloro-2-(3-methylpyrrolidin-3-yl)-1,3-benzothiazole?
The InChIKey is MHJGPUPUFYAOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2S/c1-12(4-5-14-7-12)11-15-9-3-2-8(13)6-10(9)16-11/h2-3,6,14H,4-5,7H2,1H3.
What are the key properties of 6-chloro-2-(3-methylpyrrolidin-3-yl)-1,3-benzothiazole?
6-chloro-2-(3-methylpyrrolidin-3-yl)-1,3-benzothiazole has a molecular weight of 252.77 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(3-methylpyrrolidin-3-yl)-1,3-benzothiazole is sourced from PubChem (CID 79528379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).