2-[3-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methoxyphenyl)acetamide

C27H25N3O4S2 — CID 126254249

About 2-[3-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methoxyphenyl)acetamide

2-[3-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methoxyphenyl)acetamide (PubChem CID 126254249) has the molecular formula C27H25N3O4S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is 2-[3-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methoxyphenyl)acetamide
• PubChem CID: 126254249
• Molecular Formula: C27H25N3O4S2
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.13
• IUPAC Name: 2-[3-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methoxyphenyl)acetamide
• SMILES: COc1cccc(NC(=O)COc2cccc(/C=C3\SC(=S)N(c4ccc(N(C)C)cc4)C3=O)c2)c1
• InChI: InChI=1S/C27H25N3O4S2/c1-29(2)20-10-12-21(13-11-20)30-26(32)24(36-27(30)35)15-18-6-4-9-23(14-18)34-17-25(31)28-19-7-5-8-22(16-19)33-3/h4-16H,17H2,1-3H3,(H,28,31)/b24-15-
• InChIKey: BRUKUCCBGWKADK-IWIPYMOSSA-N
• XLogP: 5.18
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methoxyphenyl)acetamide?

The IUPAC name of 2-[3-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methoxyphenyl)acetamide (CID 126254249) is 2-[3-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[3-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methoxyphenyl)acetamide?

The canonical SMILES for 2-[3-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)COc2cccc(/C=C3\SC(=S)N(c4ccc(N(C)C)cc4)C3=O)c2)c1.

What is the InChIKey of 2-[3-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methoxyphenyl)acetamide?

The InChIKey is BRUKUCCBGWKADK-IWIPYMOSSA-N. The full InChI is InChI=1S/C27H25N3O4S2/c1-29(2)20-10-12-21(13-11-20)30-26(32)24(36-27(30)35)15-18-6-4-9-23(14-18)34-17-25(31)28-19-7-5-8-22(16-19)33-3/h4-16H,17H2,1-3H3,(H,28,31)/b24-15-.

What are the key properties of 2-[3-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methoxyphenyl)acetamide?

2-[3-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methoxyphenyl)acetamide has a molecular weight of 519.65 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 126254249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).