2-[4-chloro-2-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide

C24H15Cl4N3O3S — CID 137018103

About 2-[4-chloro-2-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide

2-[4-chloro-2-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide (PubChem CID 137018103) has the molecular formula C24H15Cl4N3O3S and a molecular weight of 567.28 g/mol. Its IUPAC name is 2-[4-chloro-2-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide
• PubChem CID: 137018103
• Molecular Formula: C24H15Cl4N3O3S
• Molecular Weight: 567.28 g/mol
• Exact Mass: 564.96
• IUPAC Name: 2-[4-chloro-2-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide
• SMILES: O=C(COc1ccc(Cl)cc1/C=C1/S/C(=N\c2ccc(Cl)cc2)NC1=O)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H15Cl4N3O3S/c25-14-1-4-16(5-2-14)30-24-31-23(33)21(35-24)10-13-9-15(26)3-8-20(13)34-12-22(32)29-17-6-7-18(27)19(28)11-17/h1-11H,12H2,(H,29,32)(H,30,31,33)/b21-10+
• InChIKey: VLPYYRQPEVOKPV-UFFVCSGVSA-N
• XLogP: 7.21
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.28
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide?

The IUPAC name of 2-[4-chloro-2-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide (CID 137018103) is 2-[4-chloro-2-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide.

What is the SMILES notation for 2-[4-chloro-2-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide?

The canonical SMILES for 2-[4-chloro-2-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide is O=C(COc1ccc(Cl)cc1/C=C1/S/C(=N\c2ccc(Cl)cc2)NC1=O)Nc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 2-[4-chloro-2-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide?

The InChIKey is VLPYYRQPEVOKPV-UFFVCSGVSA-N. The full InChI is InChI=1S/C24H15Cl4N3O3S/c25-14-1-4-16(5-2-14)30-24-31-23(33)21(35-24)10-13-9-15(26)3-8-20(13)34-12-22(32)29-17-6-7-18(27)19(28)11-17/h1-11H,12H2,(H,29,32)(H,30,31,33)/b21-10+.

What are the key properties of 2-[4-chloro-2-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide?

2-[4-chloro-2-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide has a molecular weight of 567.28 g/mol, XLogP of 7.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 137018103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).