2-(1,3-thiazol-4-ylmethyl)oxane-2-carboxylic acid

C10H13NO3S — CID 127019769

IUPAC2-(1,3-thiazol-4-ylmethyl)oxane-2-carboxylic acid
SMILESO=C(O)C1(Cc2cscn2)CCCCO1
InChIInChI=1S/C10H13NO3S/c12-9(13)10(3-1-2-4-14-10)5-8-6-15-7-11-8/h6-7H,1-5H2,(H,12,13)
InChIKeyPKNNVNQFOWSUJR-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.71
Rot. Bonds3

About 2-(1,3-thiazol-4-ylmethyl)oxane-2-carboxylic acid

2-(1,3-thiazol-4-ylmethyl)oxane-2-carboxylic acid (PubChem CID 127019769) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 2-(1,3-thiazol-4-ylmethyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-thiazol-4-ylmethyl)oxane-2-carboxylic acid
PubChem CID127019769
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name2-(1,3-thiazol-4-ylmethyl)oxane-2-carboxylic acid
SMILESO=C(O)C1(Cc2cscn2)CCCCO1
InChIInChI=1S/C10H13NO3S/c12-9(13)10(3-1-2-4-14-10)5-8-6-15-7-11-8/h6-7H,1-5H2,(H,12,13)
InChIKeyPKNNVNQFOWSUJR-UHFFFAOYSA-N
XLogP1.71
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyloxane-2-carboxylic acid
CID 12030266
2-oxo-1-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxylic acid
CID 103574903
2-benzyloxolane-2-carboxylic acid
CID 18467992
2-[1-[2-oxo-2-(1,3-thiazol-4-ylmethylamino)ethyl]cyclohexyl]acetic acid
CID 62198087
1-[2-oxo-2-[2-(1,3-thiazol-4-yl)ethylamino]ethyl]cyclohexane-1-carboxylic acid
CID 63831519
1-[3-(1,3-thiazol-4-yl)propanoylamino]cycloheptane-1-carboxylic acid
CID 120538662
4-methyl-1-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxylic acid
CID 65395115
1-(1,3-thiazol-4-ylmethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 63823970
2-[[1-[(4-carboxythiophen-2-yl)methyl]triazol-4-yl]methyl]oxolane-2-carboxylic acid
CID 167865558
2-[(2-bromothiophen-3-yl)methyl]oxolane-2-carboxylic acid
CID 130648429
1-(1,3-thiazol-4-ylmethylamino)cyclobutane-1-carboxylic acid
CID 81167359
2-[1-[2-oxo-2-[2-(1,3-thiazol-4-yl)ethylamino]ethyl]cyclopentyl]acetic acid
CID 63830240

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-thiazol-4-ylmethyl)oxane-2-carboxylic acid?
The IUPAC name of 2-(1,3-thiazol-4-ylmethyl)oxane-2-carboxylic acid (CID 127019769) is 2-(1,3-thiazol-4-ylmethyl)oxane-2-carboxylic acid.
What is the SMILES notation for 2-(1,3-thiazol-4-ylmethyl)oxane-2-carboxylic acid?
The canonical SMILES for 2-(1,3-thiazol-4-ylmethyl)oxane-2-carboxylic acid is O=C(O)C1(Cc2cscn2)CCCCO1.
What is the InChIKey of 2-(1,3-thiazol-4-ylmethyl)oxane-2-carboxylic acid?
The InChIKey is PKNNVNQFOWSUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c12-9(13)10(3-1-2-4-14-10)5-8-6-15-7-11-8/h6-7H,1-5H2,(H,12,13).
What are the key properties of 2-(1,3-thiazol-4-ylmethyl)oxane-2-carboxylic acid?
2-(1,3-thiazol-4-ylmethyl)oxane-2-carboxylic acid has a molecular weight of 227.28 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-thiazol-4-ylmethyl)oxane-2-carboxylic acid is sourced from PubChem (CID 127019769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).