N-[4-(1-adamantyl)phenyl]-2-[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

C36H37N3O5S — CID 137022958

About N-[4-(1-adamantyl)phenyl]-2-[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

N-[4-(1-adamantyl)phenyl]-2-[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 137022958) has the molecular formula C36H37N3O5S and a molecular weight of 623.78 g/mol. Its IUPAC name is N-[4-(1-adamantyl)phenyl]-2-[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-[4-(1-adamantyl)phenyl]-2-[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 137022958
• Molecular Formula: C36H37N3O5S
• Molecular Weight: 623.78 g/mol
• Exact Mass: 623.25
• IUPAC Name: N-[4-(1-adamantyl)phenyl]-2-[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccc(C56CC7CC(CC(C7)C5)C6)cc4)c(OC)c3)S2)cc1
• InChI: InChI=1S/C36H37N3O5S/c1-42-29-10-8-28(9-11-29)38-35-39-34(41)32(45-35)17-22-3-12-30(31(16-22)43-2)44-21-33(40)37-27-6-4-26(5-7-27)36-18-23-13-24(19-36)15-25(14-23)20-36/h3-12,16-17,23-25H,13-15,18-21H2,1-2H3,(H,37,40)(H,38,39,41)/b32-17+
• InChIKey: UADSQCFSCKTYDL-VTNSRFBWSA-N
• XLogP: 7.08
• TPSA: 98.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.78
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)phenyl]-2-[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-[4-(1-adamantyl)phenyl]-2-[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 137022958) is N-[4-(1-adamantyl)phenyl]-2-[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

What is the SMILES notation for N-[4-(1-adamantyl)phenyl]-2-[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The canonical SMILES for N-[4-(1-adamantyl)phenyl]-2-[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccc(C56CC7CC(CC(C7)C5)C6)cc4)c(OC)c3)S2)cc1.

What is the InChIKey of N-[4-(1-adamantyl)phenyl]-2-[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The InChIKey is UADSQCFSCKTYDL-VTNSRFBWSA-N. The full InChI is InChI=1S/C36H37N3O5S/c1-42-29-10-8-28(9-11-29)38-35-39-34(41)32(45-35)17-22-3-12-30(31(16-22)43-2)44-21-33(40)37-27-6-4-26(5-7-27)36-18-23-13-24(19-36)15-25(14-23)20-36/h3-12,16-17,23-25H,13-15,18-21H2,1-2H3,(H,37,40)(H,38,39,41)/b32-17+.

What are the key properties of N-[4-(1-adamantyl)phenyl]-2-[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

N-[4-(1-adamantyl)phenyl]-2-[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 623.78 g/mol, XLogP of 7.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1-adamantyl)phenyl]-2-[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 137022958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).