5-[4-fluoro-2-(4-iodo-2-methylanilino)-5-nitrophenyl]-3H-1,3,4-oxadiazole-2-thione

C15H10FIN4O3S — CID 18614482

IUPAC5-[4-fluoro-2-(4-iodo-2-methylanilino)-5-nitrophenyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1cc(I)ccc1Nc1cc(F)c([N+](=O)[O-])cc1-c1n[nH]c(=S)o1
InChIInChI=1S/C15H10FIN4O3S/c1-7-4-8(17)2-3-11(7)18-12-6-10(16)13(21(22)23)5-9(12)14-19-20-15(25)24-14/h2-6,18H,1H3,(H,20,25)
InChIKeyUXOBRLHZBBDGRY-UHFFFAOYSA-N
MW472.24 g/mol
LogP5.10
Rot. Bonds4

About 5-[4-fluoro-2-(4-iodo-2-methylanilino)-5-nitrophenyl]-3H-1,3,4-oxadiazole-2-thione

5-[4-fluoro-2-(4-iodo-2-methylanilino)-5-nitrophenyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 18614482) has the molecular formula C15H10FIN4O3S and a molecular weight of 472.24 g/mol. Its IUPAC name is 5-[4-fluoro-2-(4-iodo-2-methylanilino)-5-nitrophenyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[4-fluoro-2-(4-iodo-2-methylanilino)-5-nitrophenyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID18614482
Molecular FormulaC15H10FIN4O3S
Molecular Weight472.24 g/mol
Exact Mass471.95
IUPAC Name5-[4-fluoro-2-(4-iodo-2-methylanilino)-5-nitrophenyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1cc(I)ccc1Nc1cc(F)c([N+](=O)[O-])cc1-c1n[nH]c(=S)o1
InChIInChI=1S/C15H10FIN4O3S/c1-7-4-8(17)2-3-11(7)18-12-6-10(16)13(21(22)23)5-9(12)14-19-20-15(25)24-14/h2-6,18H,1H3,(H,20,25)
InChIKeyUXOBRLHZBBDGRY-UHFFFAOYSA-N
XLogP5.10
TPSA96.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.24
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[4-fluoro-2-(4-iodo-2-methylanilino)-5-nitrophenyl]-3H-1,3,4-oxadiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-2-(4-iodo-2-methylanilino)-5-nitrophenyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[4-fluoro-2-(4-iodo-2-methylanilino)-5-nitrophenyl]-3H-1,3,4-oxadiazole-2-thione (CID 18614482) is 5-[4-fluoro-2-(4-iodo-2-methylanilino)-5-nitrophenyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[4-fluoro-2-(4-iodo-2-methylanilino)-5-nitrophenyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[4-fluoro-2-(4-iodo-2-methylanilino)-5-nitrophenyl]-3H-1,3,4-oxadiazole-2-thione is Cc1cc(I)ccc1Nc1cc(F)c([N+](=O)[O-])cc1-c1n[nH]c(=S)o1.
What is the InChIKey of 5-[4-fluoro-2-(4-iodo-2-methylanilino)-5-nitrophenyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is UXOBRLHZBBDGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FIN4O3S/c1-7-4-8(17)2-3-11(7)18-12-6-10(16)13(21(22)23)5-9(12)14-19-20-15(25)24-14/h2-6,18H,1H3,(H,20,25).
What are the key properties of 5-[4-fluoro-2-(4-iodo-2-methylanilino)-5-nitrophenyl]-3H-1,3,4-oxadiazole-2-thione?
5-[4-fluoro-2-(4-iodo-2-methylanilino)-5-nitrophenyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 472.24 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-2-(4-iodo-2-methylanilino)-5-nitrophenyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 18614482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).