2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide

C19H17FN6O4S2 — CID 46575349

About 2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide

2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide (PubChem CID 46575349) has the molecular formula C19H17FN6O4S2 and a molecular weight of 476.52 g/mol. Its IUPAC name is 2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: 2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide
• PubChem CID: 46575349
• Molecular Formula: C19H17FN6O4S2
• Molecular Weight: 476.52 g/mol
• Exact Mass: 476.07
• IUPAC Name: 2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide
• SMILES: CC(=O)Nc1cccc(Nc2nnc(SC(C)C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)s2)c1
• InChI: InChI=1S/C19H17FN6O4S2/c1-10(17(28)22-14-6-7-15(20)16(9-14)26(29)30)31-19-25-24-18(32-19)23-13-5-3-4-12(8-13)21-11(2)27/h3-10H,1-2H3,(H,21,27)(H,22,28)(H,23,24)
• InChIKey: VILSAVIZUVGPCH-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 139.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.52
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
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 2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide?

The IUPAC name of 2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide (CID 46575349) is 2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide.

What is the SMILES notation for 2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide?

The canonical SMILES for 2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide is CC(=O)Nc1cccc(Nc2nnc(SC(C)C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)s2)c1.

What is the InChIKey of 2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide?

The InChIKey is VILSAVIZUVGPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6O4S2/c1-10(17(28)22-14-6-7-15(20)16(9-14)26(29)30)31-19-25-24-18(32-19)23-13-5-3-4-12(8-13)21-11(2)27/h3-10H,1-2H3,(H,21,27)(H,22,28)(H,23,24).

What are the key properties of 2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide?

2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide has a molecular weight of 476.52 g/mol, XLogP of 4.41, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide is sourced from PubChem (CID 46575349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).