2-aminoethanol;2-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid

C13H15N3O6S — CID 13177628

IUPAC2-aminoethanol;2-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid
SMILESNCCO.O=C(O)C(=O)Nc1nc(-c2ccc(O)c(O)c2)cs1
InChIInChI=1S/C11H8N2O5S.C2H7NO/c14-7-2-1-5(3-8(7)15)6-4-19-11(12-6)13-9(16)10(17)18;3-1-2-4/h1-4,14-15H,(H,17,18)(H,12,13,16);4H,1-3H2
InChIKeyDMZKONQFPIQHRS-UHFFFAOYSA-N
MW341.35 g/mol
LogP0.18
Rot. Bonds3

About 2-aminoethanol;2-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid

2-aminoethanol;2-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid (PubChem CID 13177628) has the molecular formula C13H15N3O6S and a molecular weight of 341.35 g/mol. Its IUPAC name is 2-aminoethanol;2-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-aminoethanol;2-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid
PubChem CID13177628
Molecular FormulaC13H15N3O6S
Molecular Weight341.35 g/mol
Exact Mass341.07
IUPAC Name2-aminoethanol;2-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid
SMILESNCCO.O=C(O)C(=O)Nc1nc(-c2ccc(O)c(O)c2)cs1
InChIInChI=1S/C11H8N2O5S.C2H7NO/c14-7-2-1-5(3-8(7)15)6-4-19-11(12-6)13-9(16)10(17)18;3-1-2-4/h1-4,14-15H,(H,17,18)(H,12,13,16);4H,1-3H2
InChIKeyDMZKONQFPIQHRS-UHFFFAOYSA-N
XLogP0.18
TPSA166.00 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.35
LogP ≤ 50.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;2-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid?
The IUPAC name of 2-aminoethanol;2-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid (CID 13177628) is 2-aminoethanol;2-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-aminoethanol;2-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-aminoethanol;2-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid is NCCO.O=C(O)C(=O)Nc1nc(-c2ccc(O)c(O)c2)cs1.
What is the InChIKey of 2-aminoethanol;2-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid?
The InChIKey is DMZKONQFPIQHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O5S.C2H7NO/c14-7-2-1-5(3-8(7)15)6-4-19-11(12-6)13-9(16)10(17)18;3-1-2-4/h1-4,14-15H,(H,17,18)(H,12,13,16);4H,1-3H2.
What are the key properties of 2-aminoethanol;2-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid?
2-aminoethanol;2-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid has a molecular weight of 341.35 g/mol, XLogP of 0.18, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;2-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 13177628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).