N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-4-methoxy-3-nitrobenzamide

C19H16BrN5O5S — CID 17193269

About N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-4-methoxy-3-nitrobenzamide

N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-4-methoxy-3-nitrobenzamide (PubChem CID 17193269) has the molecular formula C19H16BrN5O5S and a molecular weight of 506.34 g/mol. Its IUPAC name is N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-4-methoxy-3-nitrobenzamide
• PubChem CID: 17193269
• Molecular Formula: C19H16BrN5O5S
• Molecular Weight: 506.34 g/mol
• Exact Mass: 505.01
• IUPAC Name: N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-4-methoxy-3-nitrobenzamide
• SMILES: COc1ccc(C(=O)Nc2nnc(CCNC(=O)c3cccc(Br)c3)s2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C19H16BrN5O5S/c1-30-15-6-5-12(10-14(15)25(28)29)18(27)22-19-24-23-16(31-19)7-8-21-17(26)11-3-2-4-13(20)9-11/h2-6,9-10H,7-8H2,1H3,(H,21,26)(H,22,24,27)
• InChIKey: VWYNNPLVFSKGSW-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 136.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.34
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-4-methoxy-3-nitrobenzamide?

The IUPAC name of N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-4-methoxy-3-nitrobenzamide (CID 17193269) is N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-4-methoxy-3-nitrobenzamide.

What is the SMILES notation for N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-4-methoxy-3-nitrobenzamide?

The canonical SMILES for N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)Nc2nnc(CCNC(=O)c3cccc(Br)c3)s2)cc1[N+](=O)[O-].

What is the InChIKey of N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-4-methoxy-3-nitrobenzamide?

The InChIKey is VWYNNPLVFSKGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5O5S/c1-30-15-6-5-12(10-14(15)25(28)29)18(27)22-19-24-23-16(31-19)7-8-21-17(26)11-3-2-4-13(20)9-11/h2-6,9-10H,7-8H2,1H3,(H,21,26)(H,22,24,27).

What are the key properties of N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-4-methoxy-3-nitrobenzamide?

N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-4-methoxy-3-nitrobenzamide has a molecular weight of 506.34 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 17193269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).