2-[1,2-dihydroxy-3-(methylamino)propyl]-1,3-thiazole-5-carboxylic acid

C8H12N2O4S — CID 171857713

IUPAC2-[1,2-dihydroxy-3-(methylamino)propyl]-1,3-thiazole-5-carboxylic acid
SMILESCNCC(O)C(O)c1ncc(C(=O)O)s1
InChIInChI=1S/C8H12N2O4S/c1-9-2-4(11)6(12)7-10-3-5(15-7)8(13)14/h3-4,6,9,11-12H,2H2,1H3,(H,13,14)
InChIKeyASFMNJSMZKHCHH-UHFFFAOYSA-N
MW232.26 g/mol
LogP-0.55
Rot. Bonds5

About 2-[1,2-dihydroxy-3-(methylamino)propyl]-1,3-thiazole-5-carboxylic acid

2-[1,2-dihydroxy-3-(methylamino)propyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 171857713) has the molecular formula C8H12N2O4S and a molecular weight of 232.26 g/mol. Its IUPAC name is 2-[1,2-dihydroxy-3-(methylamino)propyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[1,2-dihydroxy-3-(methylamino)propyl]-1,3-thiazole-5-carboxylic acid
PubChem CID171857713
Molecular FormulaC8H12N2O4S
Molecular Weight232.26 g/mol
Exact Mass232.05
IUPAC Name2-[1,2-dihydroxy-3-(methylamino)propyl]-1,3-thiazole-5-carboxylic acid
SMILESCNCC(O)C(O)c1ncc(C(=O)O)s1
InChIInChI=1S/C8H12N2O4S/c1-9-2-4(11)6(12)7-10-3-5(15-7)8(13)14/h3-4,6,9,11-12H,2H2,1H3,(H,13,14)
InChIKeyASFMNJSMZKHCHH-UHFFFAOYSA-N
XLogP-0.55
TPSA102.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1,2-dihydroxy-3-(methylamino)propyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[1,2-dihydroxy-3-(methylamino)propyl]-1,3-thiazole-5-carboxylic acid (CID 171857713) is 2-[1,2-dihydroxy-3-(methylamino)propyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[1,2-dihydroxy-3-(methylamino)propyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[1,2-dihydroxy-3-(methylamino)propyl]-1,3-thiazole-5-carboxylic acid is CNCC(O)C(O)c1ncc(C(=O)O)s1.
What is the InChIKey of 2-[1,2-dihydroxy-3-(methylamino)propyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is ASFMNJSMZKHCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4S/c1-9-2-4(11)6(12)7-10-3-5(15-7)8(13)14/h3-4,6,9,11-12H,2H2,1H3,(H,13,14).
What are the key properties of 2-[1,2-dihydroxy-3-(methylamino)propyl]-1,3-thiazole-5-carboxylic acid?
2-[1,2-dihydroxy-3-(methylamino)propyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 232.26 g/mol, XLogP of -0.55, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2-dihydroxy-3-(methylamino)propyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 171857713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).