(NE)-N-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methylidene]hydroxylamine

C12H12N2OS — CID 166874221

IUPAC(NE)-N-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methylidene]hydroxylamine
SMILESO/N=C/c1csc(CCc2ccccc2)n1
InChIInChI=1S/C12H12N2OS/c15-13-8-11-9-16-12(14-11)7-6-10-4-2-1-3-5-10/h1-5,8-9,15H,6-7H2/b13-8+
InChIKeyDHAOFULQBLUFIQ-MDWZMJQESA-N
MW232.31 g/mol
LogP2.74
Rot. Bonds4

About (NE)-N-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methylidene]hydroxylamine

(NE)-N-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methylidene]hydroxylamine (PubChem CID 166874221) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is (NE)-N-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methylidene]hydroxylamine
PubChem CID166874221
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name(NE)-N-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methylidene]hydroxylamine
SMILESO/N=C/c1csc(CCc2ccccc2)n1
InChIInChI=1S/C12H12N2OS/c15-13-8-11-9-16-12(14-11)7-6-10-4-2-1-3-5-10/h1-5,8-9,15H,6-7H2/b13-8+
InChIKeyDHAOFULQBLUFIQ-MDWZMJQESA-N
XLogP2.74
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[[2-(2-pyridin-4-ylethyl)-1,3-thiazol-4-yl]methylidene]hydroxylamine;hydrochloride
CID 162391934
2-(2-phenylethyl)-4-propan-2-yl-1,3-thiazole
CID 115618223
4-(4-bromophenyl)-2-(2-phenylethyl)-1,3-thiazole
CID 79839439
2-[2-(2-phenylethyl)-1,3-thiazol-4-yl]-N-prop-2-enylacetamide
CID 110389752
1-phenyl-2-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide
CID 111911715
N,N-bis(cyanomethyl)-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 56783040
5-methyl-4-[2-(2-phenylethyl)-1,3-thiazol-4-yl]-1,2-oxazole
CID 86818870
4-[2-(2-phenylethyl)-1,3-thiazol-4-yl]benzonitrile
CID 61223904
1-ethyl-1-methyl-3-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]urea
CID 71923156
benzene;2-phenylethylbenzene
CID 18982764
N-[[6-[(E)-hydroxyiminomethyl]-2-pyridinyl]methylidene]hydroxylamine
CID 135678754
(NE)-N-(3-phenylpropylidene)(15N)hydroxylamine
CID 10534827

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methylidene]hydroxylamine (CID 166874221) is (NE)-N-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methylidene]hydroxylamine is O/N=C/c1csc(CCc2ccccc2)n1.
What is the InChIKey of (NE)-N-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methylidene]hydroxylamine?
The InChIKey is DHAOFULQBLUFIQ-MDWZMJQESA-N. The full InChI is InChI=1S/C12H12N2OS/c15-13-8-11-9-16-12(14-11)7-6-10-4-2-1-3-5-10/h1-5,8-9,15H,6-7H2/b13-8+.
What are the key properties of (NE)-N-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methylidene]hydroxylamine?
(NE)-N-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methylidene]hydroxylamine has a molecular weight of 232.31 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methylidene]hydroxylamine is sourced from PubChem (CID 166874221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).