5-[(3-nitro-2-pyridinyl)sulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine

C19H13N5O3S2 — CID 4967273

About 5-[(3-nitro-2-pyridinyl)sulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine

5-[(3-nitro-2-pyridinyl)sulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 4967273) has the molecular formula C19H13N5O3S2 and a molecular weight of 423.48 g/mol. Its IUPAC name is 5-[(3-nitro-2-pyridinyl)sulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

• Compound Name: 5-[(3-nitro-2-pyridinyl)sulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine
• PubChem CID: 4967273
• Molecular Formula: C19H13N5O3S2
• Molecular Weight: 423.48 g/mol
• Exact Mass: 423.05
• IUPAC Name: 5-[(3-nitro-2-pyridinyl)sulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine
• SMILES: O=[N+]([O-])c1cccnc1Sc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1
• InChI: InChI=1S/C19H13N5O3S2/c25-24(26)16-7-4-12-20-17(16)28-19-23-22-18(29-19)21-13-8-10-15(11-9-13)27-14-5-2-1-3-6-14/h1-12H,(H,21,22)
• InChIKey: HLJRYWRGIVWBBO-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 103.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.48
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3-nitro-2-pyridinyl)sulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine?

The IUPAC name of 5-[(3-nitro-2-pyridinyl)sulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine (CID 4967273) is 5-[(3-nitro-2-pyridinyl)sulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine.

What is the SMILES notation for 5-[(3-nitro-2-pyridinyl)sulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine?

The canonical SMILES for 5-[(3-nitro-2-pyridinyl)sulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine is O=[N+]([O-])c1cccnc1Sc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1.

What is the InChIKey of 5-[(3-nitro-2-pyridinyl)sulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine?

The InChIKey is HLJRYWRGIVWBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O3S2/c25-24(26)16-7-4-12-20-17(16)28-19-23-22-18(29-19)21-13-8-10-15(11-9-13)27-14-5-2-1-3-6-14/h1-12H,(H,21,22).

What are the key properties of 5-[(3-nitro-2-pyridinyl)sulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine?

5-[(3-nitro-2-pyridinyl)sulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 423.48 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-nitro-2-pyridinyl)sulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 4967273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).