2-[2-(3-tert-butylazetidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid

C13H20N2O2S — CID 79688496

IUPAC2-[2-(3-tert-butylazetidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)C1CN(CCc2nc(C(=O)O)cs2)C1
InChIInChI=1S/C13H20N2O2S/c1-13(2,3)9-6-15(7-9)5-4-11-14-10(8-18-11)12(16)17/h8-9H,4-7H2,1-3H3,(H,16,17)
InChIKeyRDDBDSFEYUEAHL-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.36
Rot. Bonds4

About 2-[2-(3-tert-butylazetidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid

2-[2-(3-tert-butylazetidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 79688496) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-[2-(3-tert-butylazetidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3-tert-butylazetidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID79688496
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-[2-(3-tert-butylazetidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)C1CN(CCc2nc(C(=O)O)cs2)C1
InChIInChI=1S/C13H20N2O2S/c1-13(2,3)9-6-15(7-9)5-4-11-14-10(8-18-11)12(16)17/h8-9H,4-7H2,1-3H3,(H,16,17)
InChIKeyRDDBDSFEYUEAHL-UHFFFAOYSA-N
XLogP2.36
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-tert-butylazetidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-(3-tert-butylazetidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid (CID 79688496) is 2-[2-(3-tert-butylazetidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(3-tert-butylazetidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(3-tert-butylazetidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid is CC(C)(C)C1CN(CCc2nc(C(=O)O)cs2)C1.
What is the InChIKey of 2-[2-(3-tert-butylazetidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is RDDBDSFEYUEAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-13(2,3)9-6-15(7-9)5-4-11-14-10(8-18-11)12(16)17/h8-9H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 2-[2-(3-tert-butylazetidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-(3-tert-butylazetidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 268.38 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-tert-butylazetidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 79688496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).