(E)-3-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]-N-hydroxyprop-2-enamide

C13H10N2O4S — CID 166627821

IUPAC(E)-3-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1cnc(-c2ccc3c(c2)OCO3)s1)NO
InChIInChI=1S/C13H10N2O4S/c16-12(15-17)4-2-9-6-14-13(20-9)8-1-3-10-11(5-8)19-7-18-10/h1-6,17H,7H2,(H,15,16)/b4-2+
InChIKeyAZRDSIMZWPNJRP-DUXPYHPUSA-N
MW290.30 g/mol
LogP2.06
Rot. Bonds3

About (E)-3-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]-N-hydroxyprop-2-enamide

(E)-3-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 166627821) has the molecular formula C13H10N2O4S and a molecular weight of 290.30 g/mol. Its IUPAC name is (E)-3-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]-N-hydroxyprop-2-enamide
PubChem CID166627821
Molecular FormulaC13H10N2O4S
Molecular Weight290.30 g/mol
Exact Mass290.04
IUPAC Name(E)-3-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1cnc(-c2ccc3c(c2)OCO3)s1)NO
InChIInChI=1S/C13H10N2O4S/c16-12(15-17)4-2-9-6-14-13(20-9)8-1-3-10-11(5-8)19-7-18-10/h1-6,17H,7H2,(H,15,16)/b4-2+
InChIKeyAZRDSIMZWPNJRP-DUXPYHPUSA-N
XLogP2.06
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 (E)-3-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]-N-hydroxyprop-2-enamide (CID 166627821) is (E)-3-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1cnc(-c2ccc3c(c2)OCO3)s1)NO.
What is the InChIKey of (E)-3-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]-N-hydroxyprop-2-enamide?
The InChIKey is AZRDSIMZWPNJRP-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H10N2O4S/c16-12(15-17)4-2-9-6-14-13(20-9)8-1-3-10-11(5-8)19-7-18-10/h1-6,17H,7H2,(H,15,16)/b4-2+.
What are the key properties of (E)-3-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]-N-hydroxyprop-2-enamide?
(E)-3-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 290.30 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 166627821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).