5-[[2-(3,4-dimethoxybenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide

C27H26FN3O5S — CID 83284863

About 5-[[2-(3,4-dimethoxybenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide

5-[[2-(3,4-dimethoxybenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide (PubChem CID 83284863) has the molecular formula C27H26FN3O5S and a molecular weight of 523.59 g/mol. Its IUPAC name is 5-[[2-(3,4-dimethoxybenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-(3,4-dimethoxybenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
• PubChem CID: 83284863
• Molecular Formula: C27H26FN3O5S
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.16
• IUPAC Name: 5-[[2-(3,4-dimethoxybenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
• SMILES: COc1ccc(C(=O)/N=c2\sc(C)c(C)n2Cc2ccc(C(=O)NCc3ccc(F)cc3)o2)cc1OC
• InChI: InChI=1S/C27H26FN3O5S/c1-16-17(2)37-27(30-25(32)19-7-11-22(34-3)24(13-19)35-4)31(16)15-21-10-12-23(36-21)26(33)29-14-18-5-8-20(28)9-6-18/h5-13H,14-15H2,1-4H3,(H,29,33)/b30-27-
• InChIKey: NSICRIWDIJCDBV-IKPAITLHSA-N
• XLogP: 4.64
• TPSA: 95.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3,4-dimethoxybenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide?

The IUPAC name of 5-[[2-(3,4-dimethoxybenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide (CID 83284863) is 5-[[2-(3,4-dimethoxybenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide.

What is the SMILES notation for 5-[[2-(3,4-dimethoxybenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide?

The canonical SMILES for 5-[[2-(3,4-dimethoxybenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide is COc1ccc(C(=O)/N=c2\sc(C)c(C)n2Cc2ccc(C(=O)NCc3ccc(F)cc3)o2)cc1OC.

What is the InChIKey of 5-[[2-(3,4-dimethoxybenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide?

The InChIKey is NSICRIWDIJCDBV-IKPAITLHSA-N. The full InChI is InChI=1S/C27H26FN3O5S/c1-16-17(2)37-27(30-25(32)19-7-11-22(34-3)24(13-19)35-4)31(16)15-21-10-12-23(36-21)26(33)29-14-18-5-8-20(28)9-6-18/h5-13H,14-15H2,1-4H3,(H,29,33)/b30-27-.

What are the key properties of 5-[[2-(3,4-dimethoxybenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide?

5-[[2-(3,4-dimethoxybenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide has a molecular weight of 523.59 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(3,4-dimethoxybenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide is sourced from PubChem (CID 83284863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).