(NE)-N-[1-(4-iodophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethylidene]hydroxylamine

C11H10IN2OS+ — CID 53315248

IUPAC(NE)-N-[1-(4-iodophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethylidene]hydroxylamine
SMILESO/N=C(/C[n+]1ccsc1)c1ccc(I)cc1
InChIInChI=1S/C11H9IN2OS/c12-10-3-1-9(2-4-10)11(13-15)7-14-5-6-16-8-14/h1-6,8H,7H2/p+1/b13-11-
InChIKeyOCJYDSINKOSALG-QBFSEMIESA-O
MW345.19 g/mol
LogP2.52
Rot. Bonds3

About (NE)-N-[1-(4-iodophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethylidene]hydroxylamine

(NE)-N-[1-(4-iodophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethylidene]hydroxylamine (PubChem CID 53315248) has the molecular formula C11H10IN2OS+ and a molecular weight of 345.19 g/mol. Its IUPAC name is (NE)-N-[1-(4-iodophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-(4-iodophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethylidene]hydroxylamine
PubChem CID53315248
Molecular FormulaC11H10IN2OS+
Molecular Weight345.19 g/mol
Exact Mass344.96
IUPAC Name(NE)-N-[1-(4-iodophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethylidene]hydroxylamine
SMILESO/N=C(/C[n+]1ccsc1)c1ccc(I)cc1
InChIInChI=1S/C11H9IN2OS/c12-10-3-1-9(2-4-10)11(13-15)7-14-5-6-16-8-14/h1-6,8H,7H2/p+1/b13-11-
InChIKeyOCJYDSINKOSALG-QBFSEMIESA-O
XLogP2.52
TPSA36.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 21183829
CID 21183829
CID 11608558
CID 11608558
CID 11608559
CID 11608559
CID 57428845
CID 57428845
CID 1534832
CID 1534832
CID 10955374
CID 10955374
CID 13587656
CID 13587656
CID 57440159
CID 57440159
CID 57525518
CID 57525518
CID 57525523
CID 57525523
CID 67877825
CID 67877825
CID 72975289
CID 72975289

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-(4-iodophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-(4-iodophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethylidene]hydroxylamine (CID 53315248) is (NE)-N-[1-(4-iodophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-(4-iodophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-(4-iodophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethylidene]hydroxylamine is O/N=C(/C[n+]1ccsc1)c1ccc(I)cc1.
What is the InChIKey of (NE)-N-[1-(4-iodophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethylidene]hydroxylamine?
The InChIKey is OCJYDSINKOSALG-QBFSEMIESA-O. The full InChI is InChI=1S/C11H9IN2OS/c12-10-3-1-9(2-4-10)11(13-15)7-14-5-6-16-8-14/h1-6,8H,7H2/p+1/b13-11-.
What are the key properties of (NE)-N-[1-(4-iodophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethylidene]hydroxylamine?
(NE)-N-[1-(4-iodophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethylidene]hydroxylamine has a molecular weight of 345.19 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-(4-iodophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethylidene]hydroxylamine is sourced from PubChem (CID 53315248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).