4-(4-fluorophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide

C19H16FN3O3S2 — CID 41086935

About 4-(4-fluorophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide

4-(4-fluorophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide (PubChem CID 41086935) has the molecular formula C19H16FN3O3S2 and a molecular weight of 417.49 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(4-fluorophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
• PubChem CID: 41086935
• Molecular Formula: C19H16FN3O3S2
• Molecular Weight: 417.49 g/mol
• Exact Mass: 417.06
• IUPAC Name: 4-(4-fluorophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
• SMILES: O=C(CCCSc1ccc(F)cc1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
• InChI: InChI=1S/C19H16FN3O3S2/c20-14-6-8-16(9-7-14)27-10-2-5-18(24)22-19-21-17(12-28-19)13-3-1-4-15(11-13)23(25)26/h1,3-4,6-9,11-12H,2,5,10H2,(H,21,22,24)
• InChIKey: TWWCLMAJGLFANL-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 85.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.49
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-(4-fluorophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide?

The IUPAC name of 4-(4-fluorophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide (CID 41086935) is 4-(4-fluorophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide.

What is the SMILES notation for 4-(4-fluorophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide?

The canonical SMILES for 4-(4-fluorophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide is O=C(CCCSc1ccc(F)cc1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.

What is the InChIKey of 4-(4-fluorophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide?

The InChIKey is TWWCLMAJGLFANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O3S2/c20-14-6-8-16(9-7-14)27-10-2-5-18(24)22-19-21-17(12-28-19)13-3-1-4-15(11-13)23(25)26/h1,3-4,6-9,11-12H,2,5,10H2,(H,21,22,24).

What are the key properties of 4-(4-fluorophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide?

4-(4-fluorophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide has a molecular weight of 417.49 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluorophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 41086935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).