1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine;oxalic acid

C9H14N2O4S — CID 22695576

IUPAC1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine;oxalic acid
SMILESCc1nc(C)c(C(C)N)s1.O=C(O)C(=O)O
InChIInChI=1S/C7H12N2S.C2H2O4/c1-4(8)7-5(2)9-6(3)10-7;3-1(4)2(5)6/h4H,8H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyGDLILNLIAFTULJ-UHFFFAOYSA-N
MW246.29 g/mol
LogP0.94
Rot. Bonds1

About 1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine;oxalic acid

1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine;oxalic acid (PubChem CID 22695576) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is 1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine;oxalic acid.

Molecular Properties

Compound Name1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine;oxalic acid
PubChem CID22695576
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine;oxalic acid
SMILESCc1nc(C)c(C(C)N)s1.O=C(O)C(=O)O
InChIInChI=1S/C7H12N2S.C2H2O4/c1-4(8)7-5(2)9-6(3)10-7;3-1(4)2(5)6/h4H,8H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyGDLILNLIAFTULJ-UHFFFAOYSA-N
XLogP0.94
TPSA113.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine;oxalic acid?
The IUPAC name of 1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine;oxalic acid (CID 22695576) is 1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine;oxalic acid.
What is the SMILES notation for 1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine;oxalic acid?
The canonical SMILES for 1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine;oxalic acid is Cc1nc(C)c(C(C)N)s1.O=C(O)C(=O)O.
What is the InChIKey of 1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine;oxalic acid?
The InChIKey is GDLILNLIAFTULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S.C2H2O4/c1-4(8)7-5(2)9-6(3)10-7;3-1(4)2(5)6/h4H,8H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine;oxalic acid?
1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine;oxalic acid has a molecular weight of 246.29 g/mol, XLogP of 0.94, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine;oxalic acid is sourced from PubChem (CID 22695576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).