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

C15H9N5O6S2 — CID 86301394

IUPAC2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-nitrophenyl)-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnc(SCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)s2)cc1
InChIInChI=1S/C15H9N5O6S2/c21-18(22)11-3-1-10(2-4-11)14-16-17-15(28-14)27-8-9-5-12(19(23)24)7-13(6-9)20(25)26/h1-7H,8H2
InChIKeyQTUJNVUTDZUDAU-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.22
Rot. Bonds7

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

2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-nitrophenyl)-1,3,4-thiadiazole (PubChem CID 86301394) has the molecular formula C15H9N5O6S2 and a molecular weight of 419.40 g/mol. Its IUPAC name is 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-nitrophenyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-nitrophenyl)-1,3,4-thiadiazole
PubChem CID86301394
Molecular FormulaC15H9N5O6S2
Molecular Weight419.40 g/mol
Exact Mass419.00
IUPAC Name2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-nitrophenyl)-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnc(SCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)s2)cc1
InChIInChI=1S/C15H9N5O6S2/c21-18(22)11-3-1-10(2-4-11)14-16-17-15(28-14)27-8-9-5-12(19(23)24)7-13(6-9)20(25)26/h1-7H,8H2
InChIKeyQTUJNVUTDZUDAU-UHFFFAOYSA-N
XLogP4.22
TPSA155.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-dinitrophenyl)methylsulfanyl]-5-(4-nitrophenyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-nitrophenyl)-1,3,4-thiadiazole (CID 86301394) is 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-nitrophenyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-nitrophenyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-nitrophenyl)-1,3,4-thiadiazole is O=[N+]([O-])c1ccc(-c2nnc(SCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)s2)cc1.
What is the InChIKey of 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-nitrophenyl)-1,3,4-thiadiazole?
The InChIKey is QTUJNVUTDZUDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N5O6S2/c21-18(22)11-3-1-10(2-4-11)14-16-17-15(28-14)27-8-9-5-12(19(23)24)7-13(6-9)20(25)26/h1-7H,8H2.
What are the key properties of 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-nitrophenyl)-1,3,4-thiadiazole?
2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-nitrophenyl)-1,3,4-thiadiazole has a molecular weight of 419.40 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-nitrophenyl)-1,3,4-thiadiazole is sourced from PubChem (CID 86301394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).