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

C17H14N4O4S2 — CID 86301236

IUPAC2-(3,5-dimethylphenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESCc1cc(C)cc(-c2nnc(SCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)s2)c1
InChIInChI=1S/C17H14N4O4S2/c1-10-3-11(2)5-13(4-10)16-18-19-17(27-16)26-9-12-6-14(20(22)23)8-15(7-12)21(24)25/h3-8H,9H2,1-2H3
InChIKeyZGSBXGIEWPMEJV-UHFFFAOYSA-N
MW402.46 g/mol
LogP4.93
Rot. Bonds6

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

2-(3,5-dimethylphenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 86301236) has the molecular formula C17H14N4O4S2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole
PubChem CID86301236
Molecular FormulaC17H14N4O4S2
Molecular Weight402.46 g/mol
Exact Mass402.05
IUPAC Name2-(3,5-dimethylphenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESCc1cc(C)cc(-c2nnc(SCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)s2)c1
InChIInChI=1S/C17H14N4O4S2/c1-10-3-11(2)5-13(4-10)16-18-19-17(27-16)26-9-12-6-14(20(22)23)8-15(7-12)21(24)25/h3-8H,9H2,1-2H3
InChIKeyZGSBXGIEWPMEJV-UHFFFAOYSA-N
XLogP4.93
TPSA112.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 54.93
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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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-(3,5-dimethylphenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole (CID 86301236) is 2-(3,5-dimethylphenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3,5-dimethylphenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-(3,5-dimethylphenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole is Cc1cc(C)cc(-c2nnc(SCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)s2)c1.
What is the InChIKey of 2-(3,5-dimethylphenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is ZGSBXGIEWPMEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4S2/c1-10-3-11(2)5-13(4-10)16-18-19-17(27-16)26-9-12-6-14(20(22)23)8-15(7-12)21(24)25/h3-8H,9H2,1-2H3.
What are the key properties of 2-(3,5-dimethylphenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole?
2-(3,5-dimethylphenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 402.46 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 86301236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).