N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2,3-dihydroxybenzamide

C12H13N3O3S — CID 114343473

IUPACN-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2,3-dihydroxybenzamide
SMILESCC(N)c1csc(NC(=O)c2cccc(O)c2O)n1
InChIInChI=1S/C12H13N3O3S/c1-6(13)8-5-19-12(14-8)15-11(18)7-3-2-4-9(16)10(7)17/h2-6,16-17H,13H2,1H3,(H,14,15,18)
InChIKeyALMFXKQTBJXDRZ-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.83
Rot. Bonds3

About N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2,3-dihydroxybenzamide

N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2,3-dihydroxybenzamide (PubChem CID 114343473) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2,3-dihydroxybenzamide.

Molecular Properties

Compound NameN-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2,3-dihydroxybenzamide
PubChem CID114343473
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC NameN-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2,3-dihydroxybenzamide
SMILESCC(N)c1csc(NC(=O)c2cccc(O)c2O)n1
InChIInChI=1S/C12H13N3O3S/c1-6(13)8-5-19-12(14-8)15-11(18)7-3-2-4-9(16)10(7)17/h2-6,16-17H,13H2,1H3,(H,14,15,18)
InChIKeyALMFXKQTBJXDRZ-UHFFFAOYSA-N
XLogP1.83
TPSA108.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]naphthalene-1-carboxamide
CID 64558447
N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2-fluoro-3-methylbenzamide
CID 81482142
N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-4-bromo-2-hydroxybenzamide
CID 64557640
N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-4-fluoro-2-hydroxybenzamide
CID 107014642
N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2-hydroxy-4-methoxybenzamide
CID 64555479
N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2,6-dimethoxybenzamide
CID 64555667
N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 64557648
[4-(1-aminoethyl)-1,3-thiazol-2-yl]urea
CID 64557109
2,3-dimethyl-N-(4-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 37019052
2-amino-3-fluoro-N-(4-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 62661911
N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-3-methylpyridine-2-carboxamide
CID 64557841
N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2-fluoro-6-methoxybenzamide
CID 65432061

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2,3-dihydroxybenzamide?
The IUPAC name of N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2,3-dihydroxybenzamide (CID 114343473) is N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2,3-dihydroxybenzamide.
What is the SMILES notation for N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2,3-dihydroxybenzamide?
The canonical SMILES for N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2,3-dihydroxybenzamide is CC(N)c1csc(NC(=O)c2cccc(O)c2O)n1.
What is the InChIKey of N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2,3-dihydroxybenzamide?
The InChIKey is ALMFXKQTBJXDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-6(13)8-5-19-12(14-8)15-11(18)7-3-2-4-9(16)10(7)17/h2-6,16-17H,13H2,1H3,(H,14,15,18).
What are the key properties of N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2,3-dihydroxybenzamide?
N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2,3-dihydroxybenzamide has a molecular weight of 279.32 g/mol, XLogP of 1.83, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2,3-dihydroxybenzamide is sourced from PubChem (CID 114343473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).