2-(oxan-4-yl)-1,3-thiazole-5-carboxylic acid

C9H11NO3S — CID 62384828

IUPAC2-(oxan-4-yl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(C2CCOCC2)s1
InChIInChI=1S/C9H11NO3S/c11-9(12)7-5-10-8(14-7)6-1-3-13-4-2-6/h5-6H,1-4H2,(H,11,12)
InChIKeySBXVQXNODXBJMB-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.74
Rot. Bonds2

About 2-(oxan-4-yl)-1,3-thiazole-5-carboxylic acid

2-(oxan-4-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 62384828) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 2-(oxan-4-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(oxan-4-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID62384828
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name2-(oxan-4-yl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(C2CCOCC2)s1
InChIInChI=1S/C9H11NO3S/c11-9(12)7-5-10-8(14-7)6-1-3-13-4-2-6/h5-6H,1-4H2,(H,11,12)
InChIKeySBXVQXNODXBJMB-UHFFFAOYSA-N
XLogP1.74
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(oxan-4-yl)-1,3-thiazole-5-carboxylic acid (CID 62384828) is 2-(oxan-4-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(oxan-4-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(oxan-4-yl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(C2CCOCC2)s1.
What is the InChIKey of 2-(oxan-4-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is SBXVQXNODXBJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c11-9(12)7-5-10-8(14-7)6-1-3-13-4-2-6/h5-6H,1-4H2,(H,11,12).
What are the key properties of 2-(oxan-4-yl)-1,3-thiazole-5-carboxylic acid?
2-(oxan-4-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 213.26 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 62384828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).