3-N-[(7-methyl-2,1,3-benzothiadiazol-4-yl)methylideneamino]-1,2,5-oxadiazole-3,4-diamine

C10H9N7OS — CID 3590293

IUPAC3-N-[(7-methyl-2,1,3-benzothiadiazol-4-yl)methylideneamino]-1,2,5-oxadiazole-3,4-diamine
SMILESCc1ccc(C=NNc2nonc2N)c2nsnc12
InChIInChI=1S/C10H9N7OS/c1-5-2-3-6(8-7(5)16-19-17-8)4-12-13-10-9(11)14-18-15-10/h2-4H,1H3,(H2,11,14)(H,13,15)
InChIKeyBSWWDNJWBMKQKK-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.41
Rot. Bonds3

About 3-N-[(7-methyl-2,1,3-benzothiadiazol-4-yl)methylideneamino]-1,2,5-oxadiazole-3,4-diamine

3-N-[(7-methyl-2,1,3-benzothiadiazol-4-yl)methylideneamino]-1,2,5-oxadiazole-3,4-diamine (PubChem CID 3590293) has the molecular formula C10H9N7OS and a molecular weight of 275.30 g/mol. Its IUPAC name is 3-N-[(7-methyl-2,1,3-benzothiadiazol-4-yl)methylideneamino]-1,2,5-oxadiazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[(7-methyl-2,1,3-benzothiadiazol-4-yl)methylideneamino]-1,2,5-oxadiazole-3,4-diamine
PubChem CID3590293
Molecular FormulaC10H9N7OS
Molecular Weight275.30 g/mol
Exact Mass275.06
IUPAC Name3-N-[(7-methyl-2,1,3-benzothiadiazol-4-yl)methylideneamino]-1,2,5-oxadiazole-3,4-diamine
SMILESCc1ccc(C=NNc2nonc2N)c2nsnc12
InChIInChI=1S/C10H9N7OS/c1-5-2-3-6(8-7(5)16-19-17-8)4-12-13-10-9(11)14-18-15-10/h2-4H,1H3,(H2,11,14)(H,13,15)
InChIKeyBSWWDNJWBMKQKK-UHFFFAOYSA-N
XLogP1.41
TPSA115.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-N-[(2,6-dichlorophenyl)methylideneamino]-1,2,5-oxadiazole-3,4-diamine
CID 3107803
2-[(E)-[(4-amino-1,2,5-oxadiazol-3-yl)hydrazinylidene]methyl]-4,6-dibromophenol
CID 135446667
4,7-dimethyl-2,1,3-benzothiadiazole;ethane
CID 144533548
2-[(E)-[(4-amino-1,2,5-oxadiazol-3-yl)hydrazinylidene]methyl]-4-hydroxy-3-methoxybenzoic acid
CID 7784018
3-N-[(4-amino-1,2,5-oxadiazol-3-yl)diazenyl]-1,2,5-oxadiazole-3,4-diamine
CID 2829094
3-N-[(E)-1-phenylpropan-2-ylideneamino]-1,2,5-oxadiazole-3,4-diamine
CID 21230448
5-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-6-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 92847110
N-(5-methyl-2,1,3-benzothiadiazol-4-yl)formamide
CID 168653310
6-N-(2-methylphenyl)-5-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 3099893
4-amino-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 135909224
3-N-(cyclohexylideneamino)-1,2,5-oxadiazole-3,4-diamine
CID 914675
4-bromo-2-[(E)-[[6-(2-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol
CID 135479776

Frequently Asked Questions

What is the IUPAC name of 3-N-[(7-methyl-2,1,3-benzothiadiazol-4-yl)methylideneamino]-1,2,5-oxadiazole-3,4-diamine?
The IUPAC name of 3-N-[(7-methyl-2,1,3-benzothiadiazol-4-yl)methylideneamino]-1,2,5-oxadiazole-3,4-diamine (CID 3590293) is 3-N-[(7-methyl-2,1,3-benzothiadiazol-4-yl)methylideneamino]-1,2,5-oxadiazole-3,4-diamine.
What is the SMILES notation for 3-N-[(7-methyl-2,1,3-benzothiadiazol-4-yl)methylideneamino]-1,2,5-oxadiazole-3,4-diamine?
The canonical SMILES for 3-N-[(7-methyl-2,1,3-benzothiadiazol-4-yl)methylideneamino]-1,2,5-oxadiazole-3,4-diamine is Cc1ccc(C=NNc2nonc2N)c2nsnc12.
What is the InChIKey of 3-N-[(7-methyl-2,1,3-benzothiadiazol-4-yl)methylideneamino]-1,2,5-oxadiazole-3,4-diamine?
The InChIKey is BSWWDNJWBMKQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N7OS/c1-5-2-3-6(8-7(5)16-19-17-8)4-12-13-10-9(11)14-18-15-10/h2-4H,1H3,(H2,11,14)(H,13,15).
What are the key properties of 3-N-[(7-methyl-2,1,3-benzothiadiazol-4-yl)methylideneamino]-1,2,5-oxadiazole-3,4-diamine?
3-N-[(7-methyl-2,1,3-benzothiadiazol-4-yl)methylideneamino]-1,2,5-oxadiazole-3,4-diamine has a molecular weight of 275.30 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(7-methyl-2,1,3-benzothiadiazol-4-yl)methylideneamino]-1,2,5-oxadiazole-3,4-diamine is sourced from PubChem (CID 3590293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).