N-[5-[1-cyano-2-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide

C26H16F3N5O5S — CID 4217181

About N-[5-[1-cyano-2-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide

N-[5-[1-cyano-2-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 4217181) has the molecular formula C26H16F3N5O5S and a molecular weight of 567.51 g/mol. Its IUPAC name is N-[5-[1-cyano-2-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[5-[1-cyano-2-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 4217181
• Molecular Formula: C26H16F3N5O5S
• Molecular Weight: 567.51 g/mol
• Exact Mass: 567.08
• IUPAC Name: N-[5-[1-cyano-2-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: COc1cc(C=C(C#N)c2nnc(NC(=O)c3ccccc3)s2)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
• InChI: InChI=1S/C26H16F3N5O5S/c1-38-22-12-15(7-9-21(22)39-20-10-8-18(26(27,28)29)13-19(20)34(36)37)11-17(14-30)24-32-33-25(40-24)31-23(35)16-5-3-2-4-6-16/h2-13H,1H3,(H,31,33,35)
• InChIKey: HDLWJZXJHHVLRA-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 140.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.51
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', '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 N-[5-[1-cyano-2-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of N-[5-[1-cyano-2-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 4217181) is N-[5-[1-cyano-2-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for N-[5-[1-cyano-2-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for N-[5-[1-cyano-2-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide is COc1cc(C=C(C#N)c2nnc(NC(=O)c3ccccc3)s2)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].

What is the InChIKey of N-[5-[1-cyano-2-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is HDLWJZXJHHVLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F3N5O5S/c1-38-22-12-15(7-9-21(22)39-20-10-8-18(26(27,28)29)13-19(20)34(36)37)11-17(14-30)24-32-33-25(40-24)31-23(35)16-5-3-2-4-6-16/h2-13H,1H3,(H,31,33,35).

What are the key properties of N-[5-[1-cyano-2-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide?

N-[5-[1-cyano-2-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 567.51 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-cyano-2-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 4217181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).