4-(1,3-benzodioxol-5-yl)-2-pyrrolidin-2-yl-1,3-thiazole

C14H14N2O2S — CID 62541943

IUPAC4-(1,3-benzodioxol-5-yl)-2-pyrrolidin-2-yl-1,3-thiazole
SMILESc1cc2c(cc1-c1csc(C3CCCN3)n1)OCO2
InChIInChI=1S/C14H14N2O2S/c1-2-10(15-5-1)14-16-11(7-19-14)9-3-4-12-13(6-9)18-8-17-12/h3-4,6-7,10,15H,1-2,5,8H2
InChIKeyUECJALXRZARBEL-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.96
Rot. Bonds2

About 4-(1,3-benzodioxol-5-yl)-2-pyrrolidin-2-yl-1,3-thiazole

4-(1,3-benzodioxol-5-yl)-2-pyrrolidin-2-yl-1,3-thiazole (PubChem CID 62541943) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-pyrrolidin-2-yl-1,3-thiazole.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-pyrrolidin-2-yl-1,3-thiazole
PubChem CID62541943
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-pyrrolidin-2-yl-1,3-thiazole
SMILESc1cc2c(cc1-c1csc(C3CCCN3)n1)OCO2
InChIInChI=1S/C14H14N2O2S/c1-2-10(15-5-1)14-16-11(7-19-14)9-3-4-12-13(6-9)18-8-17-12/h3-4,6-7,10,15H,1-2,5,8H2
InChIKeyUECJALXRZARBEL-UHFFFAOYSA-N
XLogP2.96
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-pyrrolidin-2-yl-1,3-thiazole?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-pyrrolidin-2-yl-1,3-thiazole (CID 62541943) is 4-(1,3-benzodioxol-5-yl)-2-pyrrolidin-2-yl-1,3-thiazole.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-pyrrolidin-2-yl-1,3-thiazole?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-pyrrolidin-2-yl-1,3-thiazole is c1cc2c(cc1-c1csc(C3CCCN3)n1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-pyrrolidin-2-yl-1,3-thiazole?
The InChIKey is UECJALXRZARBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-2-10(15-5-1)14-16-11(7-19-14)9-3-4-12-13(6-9)18-8-17-12/h3-4,6-7,10,15H,1-2,5,8H2.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-pyrrolidin-2-yl-1,3-thiazole?
4-(1,3-benzodioxol-5-yl)-2-pyrrolidin-2-yl-1,3-thiazole has a molecular weight of 274.35 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-pyrrolidin-2-yl-1,3-thiazole is sourced from PubChem (CID 62541943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).