phenyl(1,3-thiazol-2-yl)methanone;(NE)-N-[phenyl(1,3-thiazol-2-yl)methylidene]hydroxylamine

C20H15N3O2S2 — CID 172917333

IUPACphenyl(1,3-thiazol-2-yl)methanone;(NE)-N-[phenyl(1,3-thiazol-2-yl)methylidene]hydroxylamine
SMILESO/N=C(\c1ccccc1)c1nccs1.O=C(c1ccccc1)c1nccs1
InChIInChI=1S/C10H8N2OS.C10H7NOS/c13-12-9(10-11-6-7-14-10)8-4-2-1-3-5-8;12-9(10-11-6-7-13-10)8-4-2-1-3-5-8/h1-7,13H;1-7H/b12-9+;
InChIKeyKXMJSXSLHVWHFR-NBYYMMLRSA-N
MW393.49 g/mol
LogP4.74
Rot. Bonds4

About phenyl(1,3-thiazol-2-yl)methanone;(NE)-N-[phenyl(1,3-thiazol-2-yl)methylidene]hydroxylamine

phenyl(1,3-thiazol-2-yl)methanone;(NE)-N-[phenyl(1,3-thiazol-2-yl)methylidene]hydroxylamine (PubChem CID 172917333) has the molecular formula C20H15N3O2S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is phenyl(1,3-thiazol-2-yl)methanone;(NE)-N-[phenyl(1,3-thiazol-2-yl)methylidene]hydroxylamine.

Molecular Properties

Compound Namephenyl(1,3-thiazol-2-yl)methanone;(NE)-N-[phenyl(1,3-thiazol-2-yl)methylidene]hydroxylamine
PubChem CID172917333
Molecular FormulaC20H15N3O2S2
Molecular Weight393.49 g/mol
Exact Mass393.06
IUPAC Namephenyl(1,3-thiazol-2-yl)methanone;(NE)-N-[phenyl(1,3-thiazol-2-yl)methylidene]hydroxylamine
SMILESO/N=C(\c1ccccc1)c1nccs1.O=C(c1ccccc1)c1nccs1
InChIInChI=1S/C10H8N2OS.C10H7NOS/c13-12-9(10-11-6-7-14-10)8-4-2-1-3-5-8;12-9(10-11-6-7-13-10)8-4-2-1-3-5-8/h1-7,13H;1-7H/b12-9+;
InChIKeyKXMJSXSLHVWHFR-NBYYMMLRSA-N
XLogP4.74
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

hydroxy-methyl-oxo-[phenyl(1,3-thiazol-2-yl)methylidene]-λ6-sulfane
CID 91807577
CID 69459233
CID 69459233
3-[3-(1,3-thiazole-2-carbonyl)phenyl]propanamide
CID 69462546
potassium;hydride;1,3-thiazole-2-carboxylic acid
CID 174946287
(NZ)-N-[phenyl(pyridin-2-yl)methylidene]hydroxylamine
CID 135427108
[4-(3-methylthiophen-2-yl)-1,3-thiazol-2-yl]-phenylmethanone
CID 63993298
1H-indol-3-yl(1,3-thiazol-2-yl)methanone
CID 69252541
phenyl(thieno[3,2-b]pyridin-6-yl)methanone
CID 81147858
1-(1,3-thiazol-2-yl)-2-(triphenyl-λ5-phosphanylidene)ethanone
CID 11728794
1-phenyl-2-(1,3-thiazol-2-yl)ethanone;hydrobromide
CID 173018716
1-(2-benzoylphenyl)-3-(1,3-thiazol-2-yl)propan-2-one
CID 58541459
2-(1-phenylhex-1-enyl)-1,3-thiazole
CID 71123881

Frequently Asked Questions

What is the IUPAC name of phenyl(1,3-thiazol-2-yl)methanone;(NE)-N-[phenyl(1,3-thiazol-2-yl)methylidene]hydroxylamine?
The IUPAC name of phenyl(1,3-thiazol-2-yl)methanone;(NE)-N-[phenyl(1,3-thiazol-2-yl)methylidene]hydroxylamine (CID 172917333) is phenyl(1,3-thiazol-2-yl)methanone;(NE)-N-[phenyl(1,3-thiazol-2-yl)methylidene]hydroxylamine.
What is the SMILES notation for phenyl(1,3-thiazol-2-yl)methanone;(NE)-N-[phenyl(1,3-thiazol-2-yl)methylidene]hydroxylamine?
The canonical SMILES for phenyl(1,3-thiazol-2-yl)methanone;(NE)-N-[phenyl(1,3-thiazol-2-yl)methylidene]hydroxylamine is O/N=C(\c1ccccc1)c1nccs1.O=C(c1ccccc1)c1nccs1.
What is the InChIKey of phenyl(1,3-thiazol-2-yl)methanone;(NE)-N-[phenyl(1,3-thiazol-2-yl)methylidene]hydroxylamine?
The InChIKey is KXMJSXSLHVWHFR-NBYYMMLRSA-N. The full InChI is InChI=1S/C10H8N2OS.C10H7NOS/c13-12-9(10-11-6-7-14-10)8-4-2-1-3-5-8;12-9(10-11-6-7-13-10)8-4-2-1-3-5-8/h1-7,13H;1-7H/b12-9+;.
What are the key properties of phenyl(1,3-thiazol-2-yl)methanone;(NE)-N-[phenyl(1,3-thiazol-2-yl)methylidene]hydroxylamine?
phenyl(1,3-thiazol-2-yl)methanone;(NE)-N-[phenyl(1,3-thiazol-2-yl)methylidene]hydroxylamine has a molecular weight of 393.49 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl(1,3-thiazol-2-yl)methanone;(NE)-N-[phenyl(1,3-thiazol-2-yl)methylidene]hydroxylamine is sourced from PubChem (CID 172917333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).