4-[(E)-N-hydroxy-C-[(2-methyl-1,3-thiazol-4-yl)methyl]carbonimidoyl]benzene-1,2,3-triol

C12H12N2O4S — CID 135688331

IUPAC4-[(E)-N-hydroxy-C-[(2-methyl-1,3-thiazol-4-yl)methyl]carbonimidoyl]benzene-1,2,3-triol
SMILESCc1nc(C/C(=N\O)c2ccc(O)c(O)c2O)cs1
InChIInChI=1S/C12H12N2O4S/c1-6-13-7(5-19-6)4-9(14-18)8-2-3-10(15)12(17)11(8)16/h2-3,5,15-18H,4H2,1H3/b14-9+
InChIKeyJLUDDZGFHSCHRK-NTEUORMPSA-N
MW280.31 g/mol
LogP1.99
Rot. Bonds3

About 4-[(E)-N-hydroxy-C-[(2-methyl-1,3-thiazol-4-yl)methyl]carbonimidoyl]benzene-1,2,3-triol

4-[(E)-N-hydroxy-C-[(2-methyl-1,3-thiazol-4-yl)methyl]carbonimidoyl]benzene-1,2,3-triol (PubChem CID 135688331) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 4-[(E)-N-hydroxy-C-[(2-methyl-1,3-thiazol-4-yl)methyl]carbonimidoyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(E)-N-hydroxy-C-[(2-methyl-1,3-thiazol-4-yl)methyl]carbonimidoyl]benzene-1,2,3-triol
PubChem CID135688331
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name4-[(E)-N-hydroxy-C-[(2-methyl-1,3-thiazol-4-yl)methyl]carbonimidoyl]benzene-1,2,3-triol
SMILESCc1nc(C/C(=N\O)c2ccc(O)c(O)c2O)cs1
InChIInChI=1S/C12H12N2O4S/c1-6-13-7(5-19-6)4-9(14-18)8-2-3-10(15)12(17)11(8)16/h2-3,5,15-18H,4H2,1H3/b14-9+
InChIKeyJLUDDZGFHSCHRK-NTEUORMPSA-N
XLogP1.99
TPSA106.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-N-hydroxy-C-[(2-methyl-1,3-thiazol-4-yl)methyl]carbonimidoyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(E)-N-hydroxy-C-[(2-methyl-1,3-thiazol-4-yl)methyl]carbonimidoyl]benzene-1,2,3-triol (CID 135688331) is 4-[(E)-N-hydroxy-C-[(2-methyl-1,3-thiazol-4-yl)methyl]carbonimidoyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(E)-N-hydroxy-C-[(2-methyl-1,3-thiazol-4-yl)methyl]carbonimidoyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(E)-N-hydroxy-C-[(2-methyl-1,3-thiazol-4-yl)methyl]carbonimidoyl]benzene-1,2,3-triol is Cc1nc(C/C(=N\O)c2ccc(O)c(O)c2O)cs1.
What is the InChIKey of 4-[(E)-N-hydroxy-C-[(2-methyl-1,3-thiazol-4-yl)methyl]carbonimidoyl]benzene-1,2,3-triol?
The InChIKey is JLUDDZGFHSCHRK-NTEUORMPSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-6-13-7(5-19-6)4-9(14-18)8-2-3-10(15)12(17)11(8)16/h2-3,5,15-18H,4H2,1H3/b14-9+.
What are the key properties of 4-[(E)-N-hydroxy-C-[(2-methyl-1,3-thiazol-4-yl)methyl]carbonimidoyl]benzene-1,2,3-triol?
4-[(E)-N-hydroxy-C-[(2-methyl-1,3-thiazol-4-yl)methyl]carbonimidoyl]benzene-1,2,3-triol has a molecular weight of 280.31 g/mol, XLogP of 1.99, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-hydroxy-C-[(2-methyl-1,3-thiazol-4-yl)methyl]carbonimidoyl]benzene-1,2,3-triol is sourced from PubChem (CID 135688331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).