4-ethyl-6-[(Z)-N-hydroxy-C-(1,3-thiazol-4-ylmethyl)carbonimidoyl]benzene-1,3-diol

C13H14N2O3S — CID 135501970

IUPAC4-ethyl-6-[(Z)-N-hydroxy-C-(1,3-thiazol-4-ylmethyl)carbonimidoyl]benzene-1,3-diol
SMILESCCc1cc(/C(Cc2cscn2)=N\O)c(O)cc1O
InChIInChI=1S/C13H14N2O3S/c1-2-8-3-10(13(17)5-12(8)16)11(15-18)4-9-6-19-7-14-9/h3,5-7,16-18H,2,4H2,1H3/b15-11-
InChIKeyMWOVTTKGCYDIBN-PTNGSMBKSA-N
MW278.33 g/mol
LogP2.54
Rot. Bonds4

About 4-ethyl-6-[(Z)-N-hydroxy-C-(1,3-thiazol-4-ylmethyl)carbonimidoyl]benzene-1,3-diol

4-ethyl-6-[(Z)-N-hydroxy-C-(1,3-thiazol-4-ylmethyl)carbonimidoyl]benzene-1,3-diol (PubChem CID 135501970) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 4-ethyl-6-[(Z)-N-hydroxy-C-(1,3-thiazol-4-ylmethyl)carbonimidoyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-ethyl-6-[(Z)-N-hydroxy-C-(1,3-thiazol-4-ylmethyl)carbonimidoyl]benzene-1,3-diol
PubChem CID135501970
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name4-ethyl-6-[(Z)-N-hydroxy-C-(1,3-thiazol-4-ylmethyl)carbonimidoyl]benzene-1,3-diol
SMILESCCc1cc(/C(Cc2cscn2)=N\O)c(O)cc1O
InChIInChI=1S/C13H14N2O3S/c1-2-8-3-10(13(17)5-12(8)16)11(15-18)4-9-6-19-7-14-9/h3,5-7,16-18H,2,4H2,1H3/b15-11-
InChIKeyMWOVTTKGCYDIBN-PTNGSMBKSA-N
XLogP2.54
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-ethyl-6-[(Z)-N-hydroxy-C-(1,3-thiazol-4-ylmethyl)carbonimidoyl]benzene-1,3-diol?
The IUPAC name of 4-ethyl-6-[(Z)-N-hydroxy-C-(1,3-thiazol-4-ylmethyl)carbonimidoyl]benzene-1,3-diol (CID 135501970) is 4-ethyl-6-[(Z)-N-hydroxy-C-(1,3-thiazol-4-ylmethyl)carbonimidoyl]benzene-1,3-diol.
What is the SMILES notation for 4-ethyl-6-[(Z)-N-hydroxy-C-(1,3-thiazol-4-ylmethyl)carbonimidoyl]benzene-1,3-diol?
The canonical SMILES for 4-ethyl-6-[(Z)-N-hydroxy-C-(1,3-thiazol-4-ylmethyl)carbonimidoyl]benzene-1,3-diol is CCc1cc(/C(Cc2cscn2)=N\O)c(O)cc1O.
What is the InChIKey of 4-ethyl-6-[(Z)-N-hydroxy-C-(1,3-thiazol-4-ylmethyl)carbonimidoyl]benzene-1,3-diol?
The InChIKey is MWOVTTKGCYDIBN-PTNGSMBKSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-2-8-3-10(13(17)5-12(8)16)11(15-18)4-9-6-19-7-14-9/h3,5-7,16-18H,2,4H2,1H3/b15-11-.
What are the key properties of 4-ethyl-6-[(Z)-N-hydroxy-C-(1,3-thiazol-4-ylmethyl)carbonimidoyl]benzene-1,3-diol?
4-ethyl-6-[(Z)-N-hydroxy-C-(1,3-thiazol-4-ylmethyl)carbonimidoyl]benzene-1,3-diol has a molecular weight of 278.33 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-[(Z)-N-hydroxy-C-(1,3-thiazol-4-ylmethyl)carbonimidoyl]benzene-1,3-diol is sourced from PubChem (CID 135501970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).