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

C12H14N2S — CID 79146802

IUPAC4-methyl-2-pyrrolidin-3-yl-1,3-benzothiazole
SMILESCc1cccc2sc(C3CCNC3)nc12
InChIInChI=1S/C12H14N2S/c1-8-3-2-4-10-11(8)14-12(15-10)9-5-6-13-7-9/h2-4,9,13H,5-7H2,1H3
InChIKeySIRDXMCJXXGVJM-UHFFFAOYSA-N
MW218.32 g/mol
LogP2.68
Rot. Bonds1

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

4-methyl-2-pyrrolidin-3-yl-1,3-benzothiazole (PubChem CID 79146802) has the molecular formula C12H14N2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 4-methyl-2-pyrrolidin-3-yl-1,3-benzothiazole.

Molecular Properties

Compound Name4-methyl-2-pyrrolidin-3-yl-1,3-benzothiazole
PubChem CID79146802
Molecular FormulaC12H14N2S
Molecular Weight218.32 g/mol
Exact Mass218.09
IUPAC Name4-methyl-2-pyrrolidin-3-yl-1,3-benzothiazole
SMILESCc1cccc2sc(C3CCNC3)nc12
InChIInChI=1S/C12H14N2S/c1-8-3-2-4-10-11(8)14-12(15-10)9-5-6-13-7-9/h2-4,9,13H,5-7H2,1H3
InChIKeySIRDXMCJXXGVJM-UHFFFAOYSA-N
XLogP2.68
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-pyrrolidin-3-yl-1,3-benzothiazole?
The IUPAC name of 4-methyl-2-pyrrolidin-3-yl-1,3-benzothiazole (CID 79146802) is 4-methyl-2-pyrrolidin-3-yl-1,3-benzothiazole.
What is the SMILES notation for 4-methyl-2-pyrrolidin-3-yl-1,3-benzothiazole?
The canonical SMILES for 4-methyl-2-pyrrolidin-3-yl-1,3-benzothiazole is Cc1cccc2sc(C3CCNC3)nc12.
What is the InChIKey of 4-methyl-2-pyrrolidin-3-yl-1,3-benzothiazole?
The InChIKey is SIRDXMCJXXGVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c1-8-3-2-4-10-11(8)14-12(15-10)9-5-6-13-7-9/h2-4,9,13H,5-7H2,1H3.
What are the key properties of 4-methyl-2-pyrrolidin-3-yl-1,3-benzothiazole?
4-methyl-2-pyrrolidin-3-yl-1,3-benzothiazole has a molecular weight of 218.32 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-pyrrolidin-3-yl-1,3-benzothiazole is sourced from PubChem (CID 79146802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).