2-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole

C15H10N4O4S2 — CID 86301231

IUPAC2-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1cc(CSc2nnc(-c3ccccc3)s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H10N4O4S2/c20-18(21)12-6-10(7-13(8-12)19(22)23)9-24-15-17-16-14(25-15)11-4-2-1-3-5-11/h1-8H,9H2
InChIKeyYEMDBQQGYINYML-UHFFFAOYSA-N
MW374.40 g/mol
LogP4.31
Rot. Bonds6

About 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole

2-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole (PubChem CID 86301231) has the molecular formula C15H10N4O4S2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole
PubChem CID86301231
Molecular FormulaC15H10N4O4S2
Molecular Weight374.40 g/mol
Exact Mass374.01
IUPAC Name2-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1cc(CSc2nnc(-c3ccccc3)s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H10N4O4S2/c20-18(21)12-6-10(7-13(8-12)19(22)23)9-24-15-17-16-14(25-15)11-4-2-1-3-5-11/h1-8H,9H2
InChIKeyYEMDBQQGYINYML-UHFFFAOYSA-N
XLogP4.31
TPSA112.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

2,5-Bis[(4-nitrobenzyl)thio]-1,3,4-thiadiazole
CID 1955904
Dithioether 1,3,4-thiadiazole, 8d
CID 3879906
2-Methyl-5-[(3-nitrobenzyl)thio]-1,3,4-thiadiazole
CID 978222
2-(2-Chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 86301232
2-(3-Chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 86301233
2-(4-Chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 86301234
2-[(3,5-Dinitrophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-thiadiazole
CID 86301235
2-(3,5-Dimethylphenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 86301236
2-[(3,5-Dinitrophenyl)methylsulfanyl]-5-(4-nitrophenyl)-1,3,4-thiadiazole
CID 86301394
2-[(2,4-Dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole
CID 127045767
2-(4-Chlorophenyl)-5-[(2,4-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 127045768
2-[(2,4-Dinitrophenyl)methylsulfanyl]-5-(4-nitrophenyl)-1,3,4-thiadiazole
CID 127045990

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole?
The IUPAC name of 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole (CID 86301231) is 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole is O=[N+]([O-])c1cc(CSc2nnc(-c3ccccc3)s2)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole?
The InChIKey is YEMDBQQGYINYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O4S2/c20-18(21)12-6-10(7-13(8-12)19(22)23)9-24-15-17-16-14(25-15)11-4-2-1-3-5-11/h1-8H,9H2.
What are the key properties of 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole?
2-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole has a molecular weight of 374.40 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole is sourced from PubChem (CID 86301231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).