(NZ)-N-[[2-(4-pyridin-3-ylbut-1-ynyl)-1,3-thiazol-4-yl]methylidene]hydroxylamine;hydrochloride

C13H12ClN3OS — CID 175867150

IUPAC(NZ)-N-[[2-(4-pyridin-3-ylbut-1-ynyl)-1,3-thiazol-4-yl]methylidene]hydroxylamine;hydrochloride
SMILESCl.O/N=C\c1csc(C#CCCc2cccnc2)n1
InChIInChI=1S/C13H11N3OS.ClH/c17-15-9-12-10-18-13(16-12)6-2-1-4-11-5-3-7-14-8-11;/h3,5,7-10,17H,1,4H2;1H/b15-9-;
InChIKeyDBAALONDFZWMDB-SOCRLDLMSA-N
MW293.78 g/mol
LogP2.75
Rot. Bonds3

About (NZ)-N-[[2-(4-pyridin-3-ylbut-1-ynyl)-1,3-thiazol-4-yl]methylidene]hydroxylamine;hydrochloride

(NZ)-N-[[2-(4-pyridin-3-ylbut-1-ynyl)-1,3-thiazol-4-yl]methylidene]hydroxylamine;hydrochloride (PubChem CID 175867150) has the molecular formula C13H12ClN3OS and a molecular weight of 293.78 g/mol. Its IUPAC name is (NZ)-N-[[2-(4-pyridin-3-ylbut-1-ynyl)-1,3-thiazol-4-yl]methylidene]hydroxylamine;hydrochloride.

Molecular Properties

Compound Name(NZ)-N-[[2-(4-pyridin-3-ylbut-1-ynyl)-1,3-thiazol-4-yl]methylidene]hydroxylamine;hydrochloride
PubChem CID175867150
Molecular FormulaC13H12ClN3OS
Molecular Weight293.78 g/mol
Exact Mass293.04
IUPAC Name(NZ)-N-[[2-(4-pyridin-3-ylbut-1-ynyl)-1,3-thiazol-4-yl]methylidene]hydroxylamine;hydrochloride
SMILESCl.O/N=C\c1csc(C#CCCc2cccnc2)n1
InChIInChI=1S/C13H11N3OS.ClH/c17-15-9-12-10-18-13(16-12)6-2-1-4-11-5-3-7-14-8-11;/h3,5,7-10,17H,1,4H2;1H/b15-9-;
InChIKeyDBAALONDFZWMDB-SOCRLDLMSA-N
XLogP2.75
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (NZ)-N-[[2-(4-pyridin-3-ylbut-1-ynyl)-1,3-thiazol-4-yl]methylidene]hydroxylamine;hydrochloride with MolForge

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Related Compounds

(NE)-N-[[2-(4-pyridin-3-ylbut-1-ynyl)-1,3-oxazol-4-yl]methylidene]hydroxylamine
CID 168824419
N-[[2-(2-pyridin-3-ylethyl)-1,3-oxazol-4-yl]methylidene]hydroxylamine;hydrochloride
CID 168824427
(NE)-N-[[4-(2-pyridin-3-ylethyl)-1,3-thiazol-2-yl]methylidene]hydroxylamine
CID 168824413
(NE)-N-[[5-(2-pyridin-3-ylethyl)pyrazin-2-yl]methylidene]hydroxylamine
CID 162753346
(NZ)-N-[[2-(4-pyridin-3-ylbutyl)-1,3-thiazol-5-yl]methylidene]hydroxylamine;hydrochloride
CID 175911624
N-(14-pyridin-3-yltetradec-11-enylidene)hydroxylamine
CID 85169050
(E)-1-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethoxy)methanimine
CID 166234287
3-(2-phenylethyl)pyridine;hydrochloride
CID 71669595
argon;2-pyridin-3-ylethanol
CID 159015973
(NZ)-N-[[3-(2-pyridin-3-ylethynyl)thiophen-2-yl]methylidene]hydroxylamine;hydrochloride
CID 175961765
3-pyridin-3-ylprop-1-en-1-ol;hydrochloride
CID 67682923
N-hydroxy-N'-(pyridin-3-ylmethyl)methanimidamide
CID 54404676

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[[2-(4-pyridin-3-ylbut-1-ynyl)-1,3-thiazol-4-yl]methylidene]hydroxylamine;hydrochloride?
The IUPAC name of (NZ)-N-[[2-(4-pyridin-3-ylbut-1-ynyl)-1,3-thiazol-4-yl]methylidene]hydroxylamine;hydrochloride (CID 175867150) is (NZ)-N-[[2-(4-pyridin-3-ylbut-1-ynyl)-1,3-thiazol-4-yl]methylidene]hydroxylamine;hydrochloride.
What is the SMILES notation for (NZ)-N-[[2-(4-pyridin-3-ylbut-1-ynyl)-1,3-thiazol-4-yl]methylidene]hydroxylamine;hydrochloride?
The canonical SMILES for (NZ)-N-[[2-(4-pyridin-3-ylbut-1-ynyl)-1,3-thiazol-4-yl]methylidene]hydroxylamine;hydrochloride is Cl.O/N=C\c1csc(C#CCCc2cccnc2)n1.
What is the InChIKey of (NZ)-N-[[2-(4-pyridin-3-ylbut-1-ynyl)-1,3-thiazol-4-yl]methylidene]hydroxylamine;hydrochloride?
The InChIKey is DBAALONDFZWMDB-SOCRLDLMSA-N. The full InChI is InChI=1S/C13H11N3OS.ClH/c17-15-9-12-10-18-13(16-12)6-2-1-4-11-5-3-7-14-8-11;/h3,5,7-10,17H,1,4H2;1H/b15-9-;.
What are the key properties of (NZ)-N-[[2-(4-pyridin-3-ylbut-1-ynyl)-1,3-thiazol-4-yl]methylidene]hydroxylamine;hydrochloride?
(NZ)-N-[[2-(4-pyridin-3-ylbut-1-ynyl)-1,3-thiazol-4-yl]methylidene]hydroxylamine;hydrochloride has a molecular weight of 293.78 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[[2-(4-pyridin-3-ylbut-1-ynyl)-1,3-thiazol-4-yl]methylidene]hydroxylamine;hydrochloride is sourced from PubChem (CID 175867150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).