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

C15H9ClN4O4S2 — CID 86301232

IUPAC2-(2-chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1cc(CSc2nnc(-c3ccccc3Cl)s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H9ClN4O4S2/c16-13-4-2-1-3-12(13)14-17-18-15(26-14)25-8-9-5-10(19(21)22)7-11(6-9)20(23)24/h1-7H,8H2
InChIKeyJQSARGBTFGOIKY-UHFFFAOYSA-N
MW408.85 g/mol
LogP4.97
Rot. Bonds6

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

2-(2-chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 86301232) has the molecular formula C15H9ClN4O4S2 and a molecular weight of 408.85 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(2-chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole
PubChem CID86301232
Molecular FormulaC15H9ClN4O4S2
Molecular Weight408.85 g/mol
Exact Mass407.98
IUPAC Name2-(2-chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1cc(CSc2nnc(-c3ccccc3Cl)s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H9ClN4O4S2/c16-13-4-2-1-3-12(13)14-17-18-15(26-14)25-8-9-5-10(19(21)22)7-11(6-9)20(23)24/h1-7H,8H2
InChIKeyJQSARGBTFGOIKY-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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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-(2-chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole (CID 86301232) is 2-(2-chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(2-chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-(2-chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole is O=[N+]([O-])c1cc(CSc2nnc(-c3ccccc3Cl)s2)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-(2-chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is JQSARGBTFGOIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN4O4S2/c16-13-4-2-1-3-12(13)14-17-18-15(26-14)25-8-9-5-10(19(21)22)7-11(6-9)20(23)24/h1-7H,8H2.
What are the key properties of 2-(2-chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole?
2-(2-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-(2-chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 86301232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).