2,5-bis[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole

C16H12N4O4S3 — CID 3879906

IUPAC2,5-bis[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1cccc(CSc2nnc(SCc3cccc([N+](=O)[O-])c3)s2)c1
InChIInChI=1S/C16H12N4O4S3/c21-19(22)13-5-1-3-11(7-13)9-25-15-17-18-16(27-15)26-10-12-4-2-6-14(8-12)20(23)24/h1-8H,9-10H2
InChIKeyFLOLIIQPVKIXPQ-UHFFFAOYSA-N
MW420.50 g/mol
LogP4.94
Rot. Bonds8

About 2,5-bis[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole

2,5-bis[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 3879906) has the molecular formula C16H12N4O4S3 and a molecular weight of 420.50 g/mol. Its IUPAC name is 2,5-bis[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2,5-bis[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole
PubChem CID3879906
Molecular FormulaC16H12N4O4S3
Molecular Weight420.50 g/mol
Exact Mass420.00
IUPAC Name2,5-bis[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1cccc(CSc2nnc(SCc3cccc([N+](=O)[O-])c3)s2)c1
InChIInChI=1S/C16H12N4O4S3/c21-19(22)13-5-1-3-11(7-13)9-25-15-17-18-16(27-15)26-10-12-4-2-6-14(8-12)20(23)24/h1-8H,9-10H2
InChIKeyFLOLIIQPVKIXPQ-UHFFFAOYSA-N
XLogP4.94
TPSA112.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 54.94
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2,5-bis[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole (CID 3879906) is 2,5-bis[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2,5-bis[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2,5-bis[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole is O=[N+]([O-])c1cccc(CSc2nnc(SCc3cccc([N+](=O)[O-])c3)s2)c1.
What is the InChIKey of 2,5-bis[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is FLOLIIQPVKIXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4S3/c21-19(22)13-5-1-3-11(7-13)9-25-15-17-18-16(27-15)26-10-12-4-2-6-14(8-12)20(23)24/h1-8H,9-10H2.
What are the key properties of 2,5-bis[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole?
2,5-bis[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 420.50 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 3879906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).