5-[(2-methyl-4-nitroimidazol-1-yl)methyl]-3-[(4-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione

C20H18N6O3S — CID 155542767

IUPAC5-[(2-methyl-4-nitroimidazol-1-yl)methyl]-3-[(4-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione
SMILESCc1nc([N+](=O)[O-])cn1Cc1nn(CNc2ccc(-c3ccccc3)cc2)c(=S)o1
InChIInChI=1S/C20H18N6O3S/c1-14-22-18(26(27)28)11-24(14)12-19-23-25(20(30)29-19)13-21-17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-11,21H,12-13H2,1H3
InChIKeyFDXJDDRBWPCPSR-UHFFFAOYSA-N
MW422.47 g/mol
LogP4.40
Rot. Bonds7

About 5-[(2-methyl-4-nitroimidazol-1-yl)methyl]-3-[(4-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione

5-[(2-methyl-4-nitroimidazol-1-yl)methyl]-3-[(4-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 155542767) has the molecular formula C20H18N6O3S and a molecular weight of 422.47 g/mol. Its IUPAC name is 5-[(2-methyl-4-nitroimidazol-1-yl)methyl]-3-[(4-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[(2-methyl-4-nitroimidazol-1-yl)methyl]-3-[(4-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione
PubChem CID155542767
Molecular FormulaC20H18N6O3S
Molecular Weight422.47 g/mol
Exact Mass422.12
IUPAC Name5-[(2-methyl-4-nitroimidazol-1-yl)methyl]-3-[(4-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione
SMILESCc1nc([N+](=O)[O-])cn1Cc1nn(CNc2ccc(-c3ccccc3)cc2)c(=S)o1
InChIInChI=1S/C20H18N6O3S/c1-14-22-18(26(27)28)11-24(14)12-19-23-25(20(30)29-19)13-21-17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-11,21H,12-13H2,1H3
InChIKeyFDXJDDRBWPCPSR-UHFFFAOYSA-N
XLogP4.40
TPSA103.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyl-4-nitroimidazol-1-yl)methyl]-3-[(4-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[(2-methyl-4-nitroimidazol-1-yl)methyl]-3-[(4-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione (CID 155542767) is 5-[(2-methyl-4-nitroimidazol-1-yl)methyl]-3-[(4-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[(2-methyl-4-nitroimidazol-1-yl)methyl]-3-[(4-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[(2-methyl-4-nitroimidazol-1-yl)methyl]-3-[(4-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione is Cc1nc([N+](=O)[O-])cn1Cc1nn(CNc2ccc(-c3ccccc3)cc2)c(=S)o1.
What is the InChIKey of 5-[(2-methyl-4-nitroimidazol-1-yl)methyl]-3-[(4-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is FDXJDDRBWPCPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3S/c1-14-22-18(26(27)28)11-24(14)12-19-23-25(20(30)29-19)13-21-17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-11,21H,12-13H2,1H3.
What are the key properties of 5-[(2-methyl-4-nitroimidazol-1-yl)methyl]-3-[(4-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione?
5-[(2-methyl-4-nitroimidazol-1-yl)methyl]-3-[(4-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 422.47 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyl-4-nitroimidazol-1-yl)methyl]-3-[(4-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 155542767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).