N-[3-chloro-2-hydroxy-5-([1,2]thiazolo[3,4-d]pyrimidin-3-yldiazenyl)phenyl]acetamide

C13H9ClN6O2S — CID 135982450

IUPACN-[3-chloro-2-hydroxy-5-([1,2]thiazolo[3,4-d]pyrimidin-3-yldiazenyl)phenyl]acetamide
SMILESCC(=O)Nc1cc(/N=N/c2snc3ncncc23)cc(Cl)c1O
InChIInChI=1S/C13H9ClN6O2S/c1-6(21)17-10-3-7(2-9(14)11(10)22)18-19-13-8-4-15-5-16-12(8)20-23-13/h2-5,22H,1H3,(H,17,21)/b19-18+
InChIKeyVLVNFNKLFSXNPI-VHEBQXMUSA-N
MW348.78 g/mol
LogP3.82
Rot. Bonds3

About N-[3-chloro-2-hydroxy-5-([1,2]thiazolo[3,4-d]pyrimidin-3-yldiazenyl)phenyl]acetamide

N-[3-chloro-2-hydroxy-5-([1,2]thiazolo[3,4-d]pyrimidin-3-yldiazenyl)phenyl]acetamide (PubChem CID 135982450) has the molecular formula C13H9ClN6O2S and a molecular weight of 348.78 g/mol. Its IUPAC name is N-[3-chloro-2-hydroxy-5-([1,2]thiazolo[3,4-d]pyrimidin-3-yldiazenyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-chloro-2-hydroxy-5-([1,2]thiazolo[3,4-d]pyrimidin-3-yldiazenyl)phenyl]acetamide
PubChem CID135982450
Molecular FormulaC13H9ClN6O2S
Molecular Weight348.78 g/mol
Exact Mass348.02
IUPAC NameN-[3-chloro-2-hydroxy-5-([1,2]thiazolo[3,4-d]pyrimidin-3-yldiazenyl)phenyl]acetamide
SMILESCC(=O)Nc1cc(/N=N/c2snc3ncncc23)cc(Cl)c1O
InChIInChI=1S/C13H9ClN6O2S/c1-6(21)17-10-3-7(2-9(14)11(10)22)18-19-13-8-4-15-5-16-12(8)20-23-13/h2-5,22H,1H3,(H,17,21)/b19-18+
InChIKeyVLVNFNKLFSXNPI-VHEBQXMUSA-N
XLogP3.82
TPSA112.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.78
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-hydroxy-5-([1,2]thiazolo[3,4-d]pyrimidin-3-yldiazenyl)phenyl]acetamide?
The IUPAC name of N-[3-chloro-2-hydroxy-5-([1,2]thiazolo[3,4-d]pyrimidin-3-yldiazenyl)phenyl]acetamide (CID 135982450) is N-[3-chloro-2-hydroxy-5-([1,2]thiazolo[3,4-d]pyrimidin-3-yldiazenyl)phenyl]acetamide.
What is the SMILES notation for N-[3-chloro-2-hydroxy-5-([1,2]thiazolo[3,4-d]pyrimidin-3-yldiazenyl)phenyl]acetamide?
The canonical SMILES for N-[3-chloro-2-hydroxy-5-([1,2]thiazolo[3,4-d]pyrimidin-3-yldiazenyl)phenyl]acetamide is CC(=O)Nc1cc(/N=N/c2snc3ncncc23)cc(Cl)c1O.
What is the InChIKey of N-[3-chloro-2-hydroxy-5-([1,2]thiazolo[3,4-d]pyrimidin-3-yldiazenyl)phenyl]acetamide?
The InChIKey is VLVNFNKLFSXNPI-VHEBQXMUSA-N. The full InChI is InChI=1S/C13H9ClN6O2S/c1-6(21)17-10-3-7(2-9(14)11(10)22)18-19-13-8-4-15-5-16-12(8)20-23-13/h2-5,22H,1H3,(H,17,21)/b19-18+.
What are the key properties of N-[3-chloro-2-hydroxy-5-([1,2]thiazolo[3,4-d]pyrimidin-3-yldiazenyl)phenyl]acetamide?
N-[3-chloro-2-hydroxy-5-([1,2]thiazolo[3,4-d]pyrimidin-3-yldiazenyl)phenyl]acetamide has a molecular weight of 348.78 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2-hydroxy-5-([1,2]thiazolo[3,4-d]pyrimidin-3-yldiazenyl)phenyl]acetamide is sourced from PubChem (CID 135982450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).