2-(dicyanomethylideneamino)oxy-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide

C13H9N5O3S — CID 145337658

IUPAC2-(dicyanomethylideneamino)oxy-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc2nc(NC(=O)CON=C(C#N)C#N)sc2c1
InChIInChI=1S/C13H9N5O3S/c1-20-9-2-3-10-11(4-9)22-13(16-10)17-12(19)7-21-18-8(5-14)6-15/h2-4H,7H2,1H3,(H,16,17,19)
InChIKeyMTMVTZUGLOBXJF-UHFFFAOYSA-N
MW315.31 g/mol
LogP1.66
Rot. Bonds5

About 2-(dicyanomethylideneamino)oxy-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide

2-(dicyanomethylideneamino)oxy-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 145337658) has the molecular formula C13H9N5O3S and a molecular weight of 315.31 g/mol. Its IUPAC name is 2-(dicyanomethylideneamino)oxy-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(dicyanomethylideneamino)oxy-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
PubChem CID145337658
Molecular FormulaC13H9N5O3S
Molecular Weight315.31 g/mol
Exact Mass315.04
IUPAC Name2-(dicyanomethylideneamino)oxy-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc2nc(NC(=O)CON=C(C#N)C#N)sc2c1
InChIInChI=1S/C13H9N5O3S/c1-20-9-2-3-10-11(4-9)22-13(16-10)17-12(19)7-21-18-8(5-14)6-15/h2-4H,7H2,1H3,(H,16,17,19)
InChIKeyMTMVTZUGLOBXJF-UHFFFAOYSA-N
XLogP1.66
TPSA120.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyanophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 35727768
2-ethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2163146
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
2-(4-fluorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 16547554
3-amino-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 54924268
2-(4-ethylphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2484391
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[4-(4-methylphenyl)phenoxy]acetamide
CID 19173855
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-phenylprop-2-enoate
CID 2357989
(3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 1122597
2-(2-iodophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 38878359
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 1238182
2-(4-chlorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 708592

Frequently Asked Questions

What is the IUPAC name of 2-(dicyanomethylideneamino)oxy-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(dicyanomethylideneamino)oxy-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide (CID 145337658) is 2-(dicyanomethylideneamino)oxy-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(dicyanomethylideneamino)oxy-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(dicyanomethylideneamino)oxy-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide is COc1ccc2nc(NC(=O)CON=C(C#N)C#N)sc2c1.
What is the InChIKey of 2-(dicyanomethylideneamino)oxy-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is MTMVTZUGLOBXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O3S/c1-20-9-2-3-10-11(4-9)22-13(16-10)17-12(19)7-21-18-8(5-14)6-15/h2-4H,7H2,1H3,(H,16,17,19).
What are the key properties of 2-(dicyanomethylideneamino)oxy-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
2-(dicyanomethylideneamino)oxy-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 315.31 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dicyanomethylideneamino)oxy-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 145337658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).