3-[3-[[[amino-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methylidene]amino]methyl]-4-(furan-3-yl)phenyl]-2-propan-2-yloxypropanoic acid

C29H31N3O4S — CID 142176268

About 3-[3-[[[amino-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methylidene]amino]methyl]-4-(furan-3-yl)phenyl]-2-propan-2-yloxypropanoic acid

3-[3-[[[amino-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methylidene]amino]methyl]-4-(furan-3-yl)phenyl]-2-propan-2-yloxypropanoic acid (PubChem CID 142176268) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is 3-[3-[[[amino-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methylidene]amino]methyl]-4-(furan-3-yl)phenyl]-2-propan-2-yloxypropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[[amino-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methylidene]amino]methyl]-4-(furan-3-yl)phenyl]-2-propan-2-yloxypropanoic acid
• PubChem CID: 142176268
• Molecular Formula: C29H31N3O4S
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.20
• IUPAC Name: 3-[3-[[[amino-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methylidene]amino]methyl]-4-(furan-3-yl)phenyl]-2-propan-2-yloxypropanoic acid
• SMILES: Cc1ccc(-c2nc(C)c(/C(N)=N/Cc3cc(CC(OC(C)C)C(=O)O)ccc3-c3ccoc3)s2)cc1
• InChI: InChI=1S/C29H31N3O4S/c1-17(2)36-25(29(33)34)14-20-7-10-24(22-11-12-35-16-22)23(13-20)15-31-27(30)26-19(4)32-28(37-26)21-8-5-18(3)6-9-21/h5-13,16-17,25H,14-15H2,1-4H3,(H2,30,31)(H,33,34)
• InChIKey: BRGGJPAFEZLOES-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 110.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[[amino-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methylidene]amino]methyl]-4-(furan-3-yl)phenyl]-2-propan-2-yloxypropanoic acid?

The IUPAC name of 3-[3-[[[amino-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methylidene]amino]methyl]-4-(furan-3-yl)phenyl]-2-propan-2-yloxypropanoic acid (CID 142176268) is 3-[3-[[[amino-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methylidene]amino]methyl]-4-(furan-3-yl)phenyl]-2-propan-2-yloxypropanoic acid.

What is the SMILES notation for 3-[3-[[[amino-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methylidene]amino]methyl]-4-(furan-3-yl)phenyl]-2-propan-2-yloxypropanoic acid?

The canonical SMILES for 3-[3-[[[amino-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methylidene]amino]methyl]-4-(furan-3-yl)phenyl]-2-propan-2-yloxypropanoic acid is Cc1ccc(-c2nc(C)c(/C(N)=N/Cc3cc(CC(OC(C)C)C(=O)O)ccc3-c3ccoc3)s2)cc1.

What is the InChIKey of 3-[3-[[[amino-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methylidene]amino]methyl]-4-(furan-3-yl)phenyl]-2-propan-2-yloxypropanoic acid?

The InChIKey is BRGGJPAFEZLOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4S/c1-17(2)36-25(29(33)34)14-20-7-10-24(22-11-12-35-16-22)23(13-20)15-31-27(30)26-19(4)32-28(37-26)21-8-5-18(3)6-9-21/h5-13,16-17,25H,14-15H2,1-4H3,(H2,30,31)(H,33,34).

What are the key properties of 3-[3-[[[amino-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methylidene]amino]methyl]-4-(furan-3-yl)phenyl]-2-propan-2-yloxypropanoic acid?

3-[3-[[[amino-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methylidene]amino]methyl]-4-(furan-3-yl)phenyl]-2-propan-2-yloxypropanoic acid has a molecular weight of 517.65 g/mol, XLogP of 6.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[[amino-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methylidene]amino]methyl]-4-(furan-3-yl)phenyl]-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 142176268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).