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

C10H13NO3S — CID 115036144

IUPAC5-(3-methyloxan-3-yl)-1,3-thiazole-2-carboxylic acid
SMILESCC1(c2cnc(C(=O)O)s2)CCCOC1
InChIInChI=1S/C10H13NO3S/c1-10(3-2-4-14-6-10)7-5-11-8(15-7)9(12)13/h5H,2-4,6H2,1H3,(H,12,13)
InChIKeyXDOGGRAEWUQOIE-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.91
Rot. Bonds2

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

5-(3-methyloxan-3-yl)-1,3-thiazole-2-carboxylic acid (PubChem CID 115036144) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 5-(3-methyloxan-3-yl)-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-methyloxan-3-yl)-1,3-thiazole-2-carboxylic acid
PubChem CID115036144
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name5-(3-methyloxan-3-yl)-1,3-thiazole-2-carboxylic acid
SMILESCC1(c2cnc(C(=O)O)s2)CCCOC1
InChIInChI=1S/C10H13NO3S/c1-10(3-2-4-14-6-10)7-5-11-8(15-7)9(12)13/h5H,2-4,6H2,1H3,(H,12,13)
InChIKeyXDOGGRAEWUQOIE-UHFFFAOYSA-N
XLogP1.91
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methyloxan-3-yl)-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 5-(3-methyloxan-3-yl)-1,3-thiazole-2-carboxylic acid (CID 115036144) is 5-(3-methyloxan-3-yl)-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 5-(3-methyloxan-3-yl)-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 5-(3-methyloxan-3-yl)-1,3-thiazole-2-carboxylic acid is CC1(c2cnc(C(=O)O)s2)CCCOC1.
What is the InChIKey of 5-(3-methyloxan-3-yl)-1,3-thiazole-2-carboxylic acid?
The InChIKey is XDOGGRAEWUQOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-10(3-2-4-14-6-10)7-5-11-8(15-7)9(12)13/h5H,2-4,6H2,1H3,(H,12,13).
What are the key properties of 5-(3-methyloxan-3-yl)-1,3-thiazole-2-carboxylic acid?
5-(3-methyloxan-3-yl)-1,3-thiazole-2-carboxylic acid has a molecular weight of 227.28 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyloxan-3-yl)-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 115036144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).