3-chloro-5-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-2-methylpyridine-4-sulfonic acid

C11H13ClN2O4S — CID 150866577

IUPAC3-chloro-5-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-2-methylpyridine-4-sulfonic acid
SMILESCc1ncc(C2=NOC(C)(C)C2)c(S(=O)(=O)O)c1Cl
InChIInChI=1S/C11H13ClN2O4S/c1-6-9(12)10(19(15,16)17)7(5-13-6)8-4-11(2,3)18-14-8/h5H,4H2,1-3H3,(H,15,16,17)
InChIKeyKTEHPEGWUAWEOU-UHFFFAOYSA-N
MW304.76 g/mol
LogP2.19
Rot. Bonds2

About 3-chloro-5-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-2-methylpyridine-4-sulfonic acid

3-chloro-5-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-2-methylpyridine-4-sulfonic acid (PubChem CID 150866577) has the molecular formula C11H13ClN2O4S and a molecular weight of 304.76 g/mol. Its IUPAC name is 3-chloro-5-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-2-methylpyridine-4-sulfonic acid.

Molecular Properties

Compound Name3-chloro-5-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-2-methylpyridine-4-sulfonic acid
PubChem CID150866577
Molecular FormulaC11H13ClN2O4S
Molecular Weight304.76 g/mol
Exact Mass304.03
IUPAC Name3-chloro-5-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-2-methylpyridine-4-sulfonic acid
SMILESCc1ncc(C2=NOC(C)(C)C2)c(S(=O)(=O)O)c1Cl
InChIInChI=1S/C11H13ClN2O4S/c1-6-9(12)10(19(15,16)17)7(5-13-6)8-4-11(2,3)18-14-8/h5H,4H2,1-3H3,(H,15,16,17)
InChIKeyKTEHPEGWUAWEOU-UHFFFAOYSA-N
XLogP2.19
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.76
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-2-methylpyridine-4-sulfonic acid?
The IUPAC name of 3-chloro-5-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-2-methylpyridine-4-sulfonic acid (CID 150866577) is 3-chloro-5-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-2-methylpyridine-4-sulfonic acid.
What is the SMILES notation for 3-chloro-5-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-2-methylpyridine-4-sulfonic acid?
The canonical SMILES for 3-chloro-5-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-2-methylpyridine-4-sulfonic acid is Cc1ncc(C2=NOC(C)(C)C2)c(S(=O)(=O)O)c1Cl.
What is the InChIKey of 3-chloro-5-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-2-methylpyridine-4-sulfonic acid?
The InChIKey is KTEHPEGWUAWEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4S/c1-6-9(12)10(19(15,16)17)7(5-13-6)8-4-11(2,3)18-14-8/h5H,4H2,1-3H3,(H,15,16,17).
What are the key properties of 3-chloro-5-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-2-methylpyridine-4-sulfonic acid?
3-chloro-5-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-2-methylpyridine-4-sulfonic acid has a molecular weight of 304.76 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-2-methylpyridine-4-sulfonic acid is sourced from PubChem (CID 150866577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).