3-chloro-N-[(E)-[4-[2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

C29H24Cl2FN3O4S — CID 59092183

About 3-chloro-N-[(E)-[4-[2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

3-chloro-N-[(E)-[4-[2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (PubChem CID 59092183) has the molecular formula C29H24Cl2FN3O4S and a molecular weight of 600.50 g/mol. Its IUPAC name is 3-chloro-N-[(E)-[4-[2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(E)-[4-[2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
• PubChem CID: 59092183
• Molecular Formula: C29H24Cl2FN3O4S
• Molecular Weight: 600.50 g/mol
• Exact Mass: 599.08
• IUPAC Name: 3-chloro-N-[(E)-[4-[2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
• SMILES: O=C(COc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12)NCCSCc1c(F)cccc1Cl
• InChI: InChI=1S/C29H24Cl2FN3O4S/c30-23-6-3-7-25(32)22(23)17-40-13-12-33-28(37)16-39-27-11-9-19(20-4-1-2-5-21(20)27)15-34-35-29(38)18-8-10-26(36)24(31)14-18/h1-11,14-15,36H,12-13,16-17H2,(H,33,37)(H,35,38)/b34-15+
• InChIKey: IIBYBWXBMKBQRR-PUHLOBNQSA-N
• XLogP: 6.18
• TPSA: 100.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.50
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-[4-[2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?

The IUPAC name of 3-chloro-N-[(E)-[4-[2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (CID 59092183) is 3-chloro-N-[(E)-[4-[2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.

What is the SMILES notation for 3-chloro-N-[(E)-[4-[2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?

The canonical SMILES for 3-chloro-N-[(E)-[4-[2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is O=C(COc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12)NCCSCc1c(F)cccc1Cl.

What is the InChIKey of 3-chloro-N-[(E)-[4-[2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?

The InChIKey is IIBYBWXBMKBQRR-PUHLOBNQSA-N. The full InChI is InChI=1S/C29H24Cl2FN3O4S/c30-23-6-3-7-25(32)22(23)17-40-13-12-33-28(37)16-39-27-11-9-19(20-4-1-2-5-21(20)27)15-34-35-29(38)18-8-10-26(36)24(31)14-18/h1-11,14-15,36H,12-13,16-17H2,(H,33,37)(H,35,38)/b34-15+.

What are the key properties of 3-chloro-N-[(E)-[4-[2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?

3-chloro-N-[(E)-[4-[2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 600.50 g/mol, XLogP of 6.18, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(E)-[4-[2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 59092183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).