N-(thiophen-2-ylmethylideneamino)-2,1,3-benzoxadiazole-5-carboxamide

C12H8N4O2S — CID 2823035

IUPACN-(thiophen-2-ylmethylideneamino)-2,1,3-benzoxadiazole-5-carboxamide
SMILESO=C(NN=Cc1cccs1)c1ccc2nonc2c1
InChIInChI=1S/C12H8N4O2S/c17-12(14-13-7-9-2-1-5-19-9)8-3-4-10-11(6-8)16-18-15-10/h1-7H,(H,14,17)
InChIKeyQVOJSLQSLQJMKM-UHFFFAOYSA-N
MW272.29 g/mol
LogP2.05
Rot. Bonds3

About N-(thiophen-2-ylmethylideneamino)-2,1,3-benzoxadiazole-5-carboxamide

N-(thiophen-2-ylmethylideneamino)-2,1,3-benzoxadiazole-5-carboxamide (PubChem CID 2823035) has the molecular formula C12H8N4O2S and a molecular weight of 272.29 g/mol. Its IUPAC name is N-(thiophen-2-ylmethylideneamino)-2,1,3-benzoxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(thiophen-2-ylmethylideneamino)-2,1,3-benzoxadiazole-5-carboxamide
PubChem CID2823035
Molecular FormulaC12H8N4O2S
Molecular Weight272.29 g/mol
Exact Mass272.04
IUPAC NameN-(thiophen-2-ylmethylideneamino)-2,1,3-benzoxadiazole-5-carboxamide
SMILESO=C(NN=Cc1cccs1)c1ccc2nonc2c1
InChIInChI=1S/C12H8N4O2S/c17-12(14-13-7-9-2-1-5-19-9)8-3-4-10-11(6-8)16-18-15-10/h1-7H,(H,14,17)
InChIKeyQVOJSLQSLQJMKM-UHFFFAOYSA-N
XLogP2.05
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-chloro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 691642
3-fluoro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 795193
4-methyl-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide
CID 5413555
3-nitro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 774214
N-[(E)-(1-methylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
CID 45109248
N-[(3,5-dimethoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
CID 6735610
N-[(4-methoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
CID 2823036
3-[(4-methylbenzoyl)amino]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 46496179
4-(dimethylamino)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 5335033
4-chloro-3-nitro-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide
CID 5416771
3-methyl-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 4136814
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
CID 45108977

Frequently Asked Questions

What is the IUPAC name of N-(thiophen-2-ylmethylideneamino)-2,1,3-benzoxadiazole-5-carboxamide?
The IUPAC name of N-(thiophen-2-ylmethylideneamino)-2,1,3-benzoxadiazole-5-carboxamide (CID 2823035) is N-(thiophen-2-ylmethylideneamino)-2,1,3-benzoxadiazole-5-carboxamide.
What is the SMILES notation for N-(thiophen-2-ylmethylideneamino)-2,1,3-benzoxadiazole-5-carboxamide?
The canonical SMILES for N-(thiophen-2-ylmethylideneamino)-2,1,3-benzoxadiazole-5-carboxamide is O=C(NN=Cc1cccs1)c1ccc2nonc2c1.
What is the InChIKey of N-(thiophen-2-ylmethylideneamino)-2,1,3-benzoxadiazole-5-carboxamide?
The InChIKey is QVOJSLQSLQJMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O2S/c17-12(14-13-7-9-2-1-5-19-9)8-3-4-10-11(6-8)16-18-15-10/h1-7H,(H,14,17).
What are the key properties of N-(thiophen-2-ylmethylideneamino)-2,1,3-benzoxadiazole-5-carboxamide?
N-(thiophen-2-ylmethylideneamino)-2,1,3-benzoxadiazole-5-carboxamide has a molecular weight of 272.29 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thiophen-2-ylmethylideneamino)-2,1,3-benzoxadiazole-5-carboxamide is sourced from PubChem (CID 2823035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).