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

C18H16FN5O4S2 — CID 3573043

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

2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide (PubChem CID 3573043) has the molecular formula C18H16FN5O4S2 and a molecular weight of 449.49 g/mol. Its IUPAC name is 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
• PubChem CID: 3573043
• Molecular Formula: C18H16FN5O4S2
• Molecular Weight: 449.49 g/mol
• Exact Mass: 449.06
• IUPAC Name: 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
• SMILES: COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1nnc(Nc2ccccc2F)s1
• InChI: InChI=1S/C18H16FN5O4S2/c1-10(16(25)20-14-9-11(24(26)27)7-8-15(14)28-2)29-18-23-22-17(30-18)21-13-6-4-3-5-12(13)19/h3-10H,1-2H3,(H,20,25)(H,21,22)
• InChIKey: FJUXGYWCBHBTDP-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 119.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.49
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
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-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide?

The IUPAC name of 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide (CID 3573043) is 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide.

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

The canonical SMILES for 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1nnc(Nc2ccccc2F)s1.

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

The InChIKey is FJUXGYWCBHBTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O4S2/c1-10(16(25)20-14-9-11(24(26)27)7-8-15(14)28-2)29-18-23-22-17(30-18)21-13-6-4-3-5-12(13)19/h3-10H,1-2H3,(H,20,25)(H,21,22).

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

2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide has a molecular weight of 449.49 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 3573043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).