O-[4-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-2-ium-4-yl]phenyl]hydroxylamine

C17H15N2O4S+ — CID 147004068

IUPACO-[4-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-2-ium-4-yl]phenyl]hydroxylamine
SMILESCOc1cc(-c2[nH+]scc2-c2ccc(ON)cc2)cc2c1OCO2
InChIInChI=1S/C17H14N2O4S/c1-20-14-6-11(7-15-17(14)22-9-21-15)16-13(8-24-19-16)10-2-4-12(23-18)5-3-10/h2-8H,9,18H2,1H3/p+1
InChIKeyKCFBUNZPBGFJGS-UHFFFAOYSA-O
MW343.38 g/mol
LogP2.89
Rot. Bonds4

About O-[4-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-2-ium-4-yl]phenyl]hydroxylamine

O-[4-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-2-ium-4-yl]phenyl]hydroxylamine (PubChem CID 147004068) has the molecular formula C17H15N2O4S+ and a molecular weight of 343.38 g/mol. Its IUPAC name is O-[4-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-2-ium-4-yl]phenyl]hydroxylamine.

Molecular Properties

Compound NameO-[4-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-2-ium-4-yl]phenyl]hydroxylamine
PubChem CID147004068
Molecular FormulaC17H15N2O4S+
Molecular Weight343.38 g/mol
Exact Mass343.07
IUPAC NameO-[4-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-2-ium-4-yl]phenyl]hydroxylamine
SMILESCOc1cc(-c2[nH+]scc2-c2ccc(ON)cc2)cc2c1OCO2
InChIInChI=1S/C17H14N2O4S/c1-20-14-6-11(7-15-17(14)22-9-21-15)16-13(8-24-19-16)10-2-4-12(23-18)5-3-10/h2-8H,9,18H2,1H3/p+1
InChIKeyKCFBUNZPBGFJGS-UHFFFAOYSA-O
XLogP2.89
TPSA77.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

disodium;[4-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl] phosphate
CID 159512371
2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]aniline
CID 59430123
[5-methoxy-2-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]phenyl] dihydrogen phosphate
CID 66678658
5-(7-methoxy-1,3-benzodioxol-5-yl)-1H-pyrazol-3-amine
CID 117337654
2-methoxy-5-[3-(7-methoxy-1,3-benzodioxol-5-yl)pyridazin-4-yl]phenol
CID 172676318
2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-3-yl]benzenethiol
CID 90824771
2-methoxy-5-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]benzoate
CID 58712055
2-(7-methoxy-1,3-benzodioxol-5-yl)chromen-4-one
CID 86059964
disodium;[5-methoxy-2-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate
CID 161397723
4-methoxy-9-(4-methoxyphenyl)benzo[g][1,3]benzodioxole
CID 51138512
N-[2-methoxy-5-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]acetamide
CID 58712162
disodium;[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane
CID 159665485

Frequently Asked Questions

What is the IUPAC name of O-[4-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-2-ium-4-yl]phenyl]hydroxylamine?
The IUPAC name of O-[4-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-2-ium-4-yl]phenyl]hydroxylamine (CID 147004068) is O-[4-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-2-ium-4-yl]phenyl]hydroxylamine.
What is the SMILES notation for O-[4-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-2-ium-4-yl]phenyl]hydroxylamine?
The canonical SMILES for O-[4-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-2-ium-4-yl]phenyl]hydroxylamine is COc1cc(-c2[nH+]scc2-c2ccc(ON)cc2)cc2c1OCO2.
What is the InChIKey of O-[4-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-2-ium-4-yl]phenyl]hydroxylamine?
The InChIKey is KCFBUNZPBGFJGS-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H14N2O4S/c1-20-14-6-11(7-15-17(14)22-9-21-15)16-13(8-24-19-16)10-2-4-12(23-18)5-3-10/h2-8H,9,18H2,1H3/p+1.
What are the key properties of O-[4-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-2-ium-4-yl]phenyl]hydroxylamine?
O-[4-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-2-ium-4-yl]phenyl]hydroxylamine has a molecular weight of 343.38 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[4-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-2-ium-4-yl]phenyl]hydroxylamine is sourced from PubChem (CID 147004068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).