3-[[4-(2-fluorophenyl)-3-[(Z)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-N,N,4-trimethylbenzenesulfonamide

C26H25FN4O3S2 — CID 6092960

About 3-[[4-(2-fluorophenyl)-3-[(Z)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-N,N,4-trimethylbenzenesulfonamide

3-[[4-(2-fluorophenyl)-3-[(Z)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-N,N,4-trimethylbenzenesulfonamide (PubChem CID 6092960) has the molecular formula C26H25FN4O3S2 and a molecular weight of 524.64 g/mol. Its IUPAC name is 3-[[4-(2-fluorophenyl)-3-[(Z)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-N,N,4-trimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[[4-(2-fluorophenyl)-3-[(Z)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-N,N,4-trimethylbenzenesulfonamide
• PubChem CID: 6092960
• Molecular Formula: C26H25FN4O3S2
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.14
• IUPAC Name: 3-[[4-(2-fluorophenyl)-3-[(Z)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-N,N,4-trimethylbenzenesulfonamide
• SMILES: COc1ccc(/C=N\n2c(-c3ccccc3F)cs/c2=N\c2cc(S(=O)(=O)N(C)C)ccc2C)cc1
• InChI: InChI=1S/C26H25FN4O3S2/c1-18-9-14-21(36(32,33)30(2)3)15-24(18)29-26-31(28-16-19-10-12-20(34-4)13-11-19)25(17-35-26)22-7-5-6-8-23(22)27/h5-17H,1-4H3/b28-16-,29-26-
• InChIKey: GCVYYZXQERYRAB-PURJCWOISA-N
• XLogP: 5.04
• TPSA: 76.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-fluorophenyl)-3-[(Z)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-N,N,4-trimethylbenzenesulfonamide?

The IUPAC name of 3-[[4-(2-fluorophenyl)-3-[(Z)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-N,N,4-trimethylbenzenesulfonamide (CID 6092960) is 3-[[4-(2-fluorophenyl)-3-[(Z)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-N,N,4-trimethylbenzenesulfonamide.

What is the SMILES notation for 3-[[4-(2-fluorophenyl)-3-[(Z)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-N,N,4-trimethylbenzenesulfonamide?

The canonical SMILES for 3-[[4-(2-fluorophenyl)-3-[(Z)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-N,N,4-trimethylbenzenesulfonamide is COc1ccc(/C=N\n2c(-c3ccccc3F)cs/c2=N\c2cc(S(=O)(=O)N(C)C)ccc2C)cc1.

What is the InChIKey of 3-[[4-(2-fluorophenyl)-3-[(Z)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-N,N,4-trimethylbenzenesulfonamide?

The InChIKey is GCVYYZXQERYRAB-PURJCWOISA-N. The full InChI is InChI=1S/C26H25FN4O3S2/c1-18-9-14-21(36(32,33)30(2)3)15-24(18)29-26-31(28-16-19-10-12-20(34-4)13-11-19)25(17-35-26)22-7-5-6-8-23(22)27/h5-17H,1-4H3/b28-16-,29-26-.

What are the key properties of 3-[[4-(2-fluorophenyl)-3-[(Z)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-N,N,4-trimethylbenzenesulfonamide?

3-[[4-(2-fluorophenyl)-3-[(Z)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-N,N,4-trimethylbenzenesulfonamide has a molecular weight of 524.64 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2-fluorophenyl)-3-[(Z)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-N,N,4-trimethylbenzenesulfonamide is sourced from PubChem (CID 6092960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).