2-[(3-ethylazetidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid

C10H14N2O2S — CID 79688727

IUPAC2-[(3-ethylazetidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCC1CN(Cc2nc(C(=O)O)cs2)C1
InChIInChI=1S/C10H14N2O2S/c1-2-7-3-12(4-7)5-9-11-8(6-15-9)10(13)14/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyAMYDIOUMTXABHH-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.68
Rot. Bonds4

About 2-[(3-ethylazetidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid

2-[(3-ethylazetidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 79688727) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-[(3-ethylazetidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3-ethylazetidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID79688727
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name2-[(3-ethylazetidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCC1CN(Cc2nc(C(=O)O)cs2)C1
InChIInChI=1S/C10H14N2O2S/c1-2-7-3-12(4-7)5-9-11-8(6-15-9)10(13)14/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyAMYDIOUMTXABHH-UHFFFAOYSA-N
XLogP1.68
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
CID 84756543
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-4-carboxylic acid
CID 39159965
2-[(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,3-thiazole-4-carboxylic acid
CID 146134856
2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
CID 39159913
2-[2-(3-tert-butylazetidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 79688496
2-[(2-oxopyrrolidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
CID 66378766
2-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]-1,3-thiazole-4-carboxylic acid
CID 107409527
2-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]acetic acid
CID 64617728
2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380661
2-[(4-benzylpiperidin-1-yl)methyl]-N-ethyl-1,3-thiazole-4-carboxamide
CID 46043708
2-[[cyclopropylmethyl(methyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 154733976
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122121109

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethylazetidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(3-ethylazetidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid (CID 79688727) is 2-[(3-ethylazetidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(3-ethylazetidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(3-ethylazetidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid is CCC1CN(Cc2nc(C(=O)O)cs2)C1.
What is the InChIKey of 2-[(3-ethylazetidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is AMYDIOUMTXABHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-2-7-3-12(4-7)5-9-11-8(6-15-9)10(13)14/h6-7H,2-5H2,1H3,(H,13,14).
What are the key properties of 2-[(3-ethylazetidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(3-ethylazetidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 226.30 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethylazetidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 79688727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).