4-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]butanamide

C24H23N3O4S2 — CID 17047940

About 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]butanamide

4-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]butanamide (PubChem CID 17047940) has the molecular formula C24H23N3O4S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]butanamide.

Molecular Properties

• Compound Name: 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]butanamide
• PubChem CID: 17047940
• Molecular Formula: C24H23N3O4S2
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.11
• IUPAC Name: 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]butanamide
• SMILES: COc1ccc(COc2ccc(/C=N/NC(=O)CCCSc3nc4ccccc4s3)o2)cc1
• InChI: InChI=1S/C24H23N3O4S2/c1-29-18-10-8-17(9-11-18)16-30-23-13-12-19(31-23)15-25-27-22(28)7-4-14-32-24-26-20-5-2-3-6-21(20)33-24/h2-3,5-6,8-13,15H,4,7,14,16H2,1H3,(H,27,28)/b25-15+
• InChIKey: YOOOMTBFYUDRCI-MFKUBSTISA-N
• XLogP: 5.50
• TPSA: 85.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]butanamide?

The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]butanamide (CID 17047940) is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]butanamide.

What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]butanamide?

The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]butanamide is COc1ccc(COc2ccc(/C=N/NC(=O)CCCSc3nc4ccccc4s3)o2)cc1.

What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]butanamide?

The InChIKey is YOOOMTBFYUDRCI-MFKUBSTISA-N. The full InChI is InChI=1S/C24H23N3O4S2/c1-29-18-10-8-17(9-11-18)16-30-23-13-12-19(31-23)15-25-27-22(28)7-4-14-32-24-26-20-5-2-3-6-21(20)33-24/h2-3,5-6,8-13,15H,4,7,14,16H2,1H3,(H,27,28)/b25-15+.

What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]butanamide?

4-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]butanamide has a molecular weight of 481.60 g/mol, XLogP of 5.50, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]butanamide is sourced from PubChem (CID 17047940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).