2-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3,4-thiadiazole

C15H11N3O3S — CID 11324438

IUPAC2-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3,4-thiadiazole
SMILESCOc1ccc(-c2nnc(-c3ccc([N+](=O)[O-])cc3)s2)cc1
InChIInChI=1S/C15H11N3O3S/c1-21-13-8-4-11(5-9-13)15-17-16-14(22-15)10-2-6-12(7-3-10)18(19)20/h2-9H,1H3
InChIKeyXMMNDRFJYNWZQK-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.79
Rot. Bonds4

About 2-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3,4-thiadiazole

2-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3,4-thiadiazole (PubChem CID 11324438) has the molecular formula C15H11N3O3S and a molecular weight of 313.34 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3,4-thiadiazole
PubChem CID11324438
Molecular FormulaC15H11N3O3S
Molecular Weight313.34 g/mol
Exact Mass313.05
IUPAC Name2-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3,4-thiadiazole
SMILESCOc1ccc(-c2nnc(-c3ccc([N+](=O)[O-])cc3)s2)cc1
InChIInChI=1S/C15H11N3O3S/c1-21-13-8-4-11(5-9-13)15-17-16-14(22-15)10-2-6-12(7-3-10)18(19)20/h2-9H,1H3
InChIKeyXMMNDRFJYNWZQK-UHFFFAOYSA-N
XLogP3.79
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3,4-thiadiazole (CID 11324438) is 2-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3,4-thiadiazole is COc1ccc(-c2nnc(-c3ccc([N+](=O)[O-])cc3)s2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3,4-thiadiazole?
The InChIKey is XMMNDRFJYNWZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3S/c1-21-13-8-4-11(5-9-13)15-17-16-14(22-15)10-2-6-12(7-3-10)18(19)20/h2-9H,1H3.
What are the key properties of 2-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3,4-thiadiazole?
2-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3,4-thiadiazole has a molecular weight of 313.34 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3,4-thiadiazole is sourced from PubChem (CID 11324438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).