4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-methoxy-3-(4-methoxyphenyl)phenyl]butanamide

C25H25N3O5S — CID 135798342

About 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-methoxy-3-(4-methoxyphenyl)phenyl]butanamide

4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-methoxy-3-(4-methoxyphenyl)phenyl]butanamide (PubChem CID 135798342) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-methoxy-3-(4-methoxyphenyl)phenyl]butanamide.

Molecular Properties

• Compound Name: 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-methoxy-3-(4-methoxyphenyl)phenyl]butanamide
• PubChem CID: 135798342
• Molecular Formula: C25H25N3O5S
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.15
• IUPAC Name: 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-methoxy-3-(4-methoxyphenyl)phenyl]butanamide
• SMILES: COc1ccc(-c2cc(NC(=O)CCC/N=C3\NS(=O)(=O)c4ccccc43)ccc2OC)cc1
• InChI: InChI=1S/C25H25N3O5S/c1-32-19-12-9-17(10-13-19)21-16-18(11-14-22(21)33-2)27-24(29)8-5-15-26-25-20-6-3-4-7-23(20)34(30,31)28-25/h3-4,6-7,9-14,16H,5,8,15H2,1-2H3,(H,26,28)(H,27,29)
• InChIKey: QUVBHNRKBYJCNM-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 106.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-methoxy-3-(4-methoxyphenyl)phenyl]butanamide?

The IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-methoxy-3-(4-methoxyphenyl)phenyl]butanamide (CID 135798342) is 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-methoxy-3-(4-methoxyphenyl)phenyl]butanamide.

What is the SMILES notation for 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-methoxy-3-(4-methoxyphenyl)phenyl]butanamide?

The canonical SMILES for 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-methoxy-3-(4-methoxyphenyl)phenyl]butanamide is COc1ccc(-c2cc(NC(=O)CCC/N=C3\NS(=O)(=O)c4ccccc43)ccc2OC)cc1.

What is the InChIKey of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-methoxy-3-(4-methoxyphenyl)phenyl]butanamide?

The InChIKey is QUVBHNRKBYJCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-32-19-12-9-17(10-13-19)21-16-18(11-14-22(21)33-2)27-24(29)8-5-15-26-25-20-6-3-4-7-23(20)34(30,31)28-25/h3-4,6-7,9-14,16H,5,8,15H2,1-2H3,(H,26,28)(H,27,29).

What are the key properties of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-methoxy-3-(4-methoxyphenyl)phenyl]butanamide?

4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-methoxy-3-(4-methoxyphenyl)phenyl]butanamide has a molecular weight of 479.56 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-methoxy-3-(4-methoxyphenyl)phenyl]butanamide is sourced from PubChem (CID 135798342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).