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

C15H9ClN4O4S2 — CID 86301234

IUPAC2-(4-chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1cc(CSc2nnc(-c3ccc(Cl)cc3)s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H9ClN4O4S2/c16-11-3-1-10(2-4-11)14-17-18-15(26-14)25-8-9-5-12(19(21)22)7-13(6-9)20(23)24/h1-7H,8H2
InChIKeyCKPNJBFBQZGYKK-UHFFFAOYSA-N
MW408.85 g/mol
LogP4.97
Rot. Bonds6

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

2-(4-chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 86301234) has the molecular formula C15H9ClN4O4S2 and a molecular weight of 408.85 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole
PubChem CID86301234
Molecular FormulaC15H9ClN4O4S2
Molecular Weight408.85 g/mol
Exact Mass407.98
IUPAC Name2-(4-chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1cc(CSc2nnc(-c3ccc(Cl)cc3)s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H9ClN4O4S2/c16-11-3-1-10(2-4-11)14-17-18-15(26-14)25-8-9-5-12(19(21)22)7-13(6-9)20(23)24/h1-7H,8H2
InChIKeyCKPNJBFBQZGYKK-UHFFFAOYSA-N
XLogP4.97
TPSA112.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 54.97
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-[(3,5-Dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole
CID 86301231
2-[(4-Chlorobenzyl)sulfanyl]-5-[(4-nitrobenzyl)sulfanyl]-1,3,4-thiadiazole
CID 1611795
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-[(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
2-[(3,5-Dinitrophenyl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-thiadiazole
CID 127046444
2-[(4-Chlorophenyl)methyl]-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole
CID 101909212

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-(4-chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole (CID 86301234) is 2-(4-chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole is O=[N+]([O-])c1cc(CSc2nnc(-c3ccc(Cl)cc3)s2)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is CKPNJBFBQZGYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN4O4S2/c16-11-3-1-10(2-4-11)14-17-18-15(26-14)25-8-9-5-12(19(21)22)7-13(6-9)20(23)24/h1-7H,8H2.
What are the key properties of 2-(4-chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole?
2-(4-chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 408.85 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 86301234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).