2-(4-methylthian-4-yl)-1,3-oxazole-4-carboxylic acid

C10H13NO3S — CID 115036183

IUPAC2-(4-methylthian-4-yl)-1,3-oxazole-4-carboxylic acid
SMILESCC1(c2nc(C(=O)O)co2)CCSCC1
InChIInChI=1S/C10H13NO3S/c1-10(2-4-15-5-3-10)9-11-7(6-14-9)8(12)13/h6H,2-5H2,1H3,(H,12,13)
InChIKeyGRXXYFUMWDDPBO-UHFFFAOYSA-N
MW227.28 g/mol
LogP2.16
Rot. Bonds2

About 2-(4-methylthian-4-yl)-1,3-oxazole-4-carboxylic acid

2-(4-methylthian-4-yl)-1,3-oxazole-4-carboxylic acid (PubChem CID 115036183) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 2-(4-methylthian-4-yl)-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylthian-4-yl)-1,3-oxazole-4-carboxylic acid
PubChem CID115036183
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name2-(4-methylthian-4-yl)-1,3-oxazole-4-carboxylic acid
SMILESCC1(c2nc(C(=O)O)co2)CCSCC1
InChIInChI=1S/C10H13NO3S/c1-10(2-4-15-5-3-10)9-11-7(6-14-9)8(12)13/h6H,2-5H2,1H3,(H,12,13)
InChIKeyGRXXYFUMWDDPBO-UHFFFAOYSA-N
XLogP2.16
TPSA63.33 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 ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylthian-4-yl)-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-(4-methylthian-4-yl)-1,3-oxazole-4-carboxylic acid (CID 115036183) is 2-(4-methylthian-4-yl)-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-methylthian-4-yl)-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-(4-methylthian-4-yl)-1,3-oxazole-4-carboxylic acid is CC1(c2nc(C(=O)O)co2)CCSCC1.
What is the InChIKey of 2-(4-methylthian-4-yl)-1,3-oxazole-4-carboxylic acid?
The InChIKey is GRXXYFUMWDDPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-10(2-4-15-5-3-10)9-11-7(6-14-9)8(12)13/h6H,2-5H2,1H3,(H,12,13).
What are the key properties of 2-(4-methylthian-4-yl)-1,3-oxazole-4-carboxylic acid?
2-(4-methylthian-4-yl)-1,3-oxazole-4-carboxylic acid has a molecular weight of 227.28 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylthian-4-yl)-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 115036183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).