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

C16H13N3O2S3 — CID 1272957

IUPAC2-benzylsulfanyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1ccc(CSc2nnc(SCc3ccccc3)s2)cc1
InChIInChI=1S/C16H13N3O2S3/c20-19(21)14-8-6-13(7-9-14)11-23-16-18-17-15(24-16)22-10-12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyGVQVPWIXBYSXAK-UHFFFAOYSA-N
MW375.50 g/mol
LogP5.03
Rot. Bonds7

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

2-benzylsulfanyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 1272957) has the molecular formula C16H13N3O2S3 and a molecular weight of 375.50 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-benzylsulfanyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole
PubChem CID1272957
Molecular FormulaC16H13N3O2S3
Molecular Weight375.50 g/mol
Exact Mass375.02
IUPAC Name2-benzylsulfanyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1ccc(CSc2nnc(SCc3ccccc3)s2)cc1
InChIInChI=1S/C16H13N3O2S3/c20-19(21)14-8-6-13(7-9-14)11-23-16-18-17-15(24-16)22-10-12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyGVQVPWIXBYSXAK-UHFFFAOYSA-N
XLogP5.03
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.50
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-benzylsulfanyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-benzylsulfanyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole (CID 1272957) is 2-benzylsulfanyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-benzylsulfanyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-benzylsulfanyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole is O=[N+]([O-])c1ccc(CSc2nnc(SCc3ccccc3)s2)cc1.
What is the InChIKey of 2-benzylsulfanyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is GVQVPWIXBYSXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S3/c20-19(21)14-8-6-13(7-9-14)11-23-16-18-17-15(24-16)22-10-12-4-2-1-3-5-12/h1-9H,10-11H2.
What are the key properties of 2-benzylsulfanyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole?
2-benzylsulfanyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 375.50 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 1272957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).