methyl 2-[3-[4-(2-aminoethylcarbamoyl)phenyl]-2-(2,4-dichlorobenzoyl)imino-1,3-thiazolidin-5-ylidene]acetate

C22H20Cl2N4O4S — CID 139669948

About methyl 2-[3-[4-(2-aminoethylcarbamoyl)phenyl]-2-(2,4-dichlorobenzoyl)imino-1,3-thiazolidin-5-ylidene]acetate

methyl 2-[3-[4-(2-aminoethylcarbamoyl)phenyl]-2-(2,4-dichlorobenzoyl)imino-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 139669948) has the molecular formula C22H20Cl2N4O4S and a molecular weight of 507.40 g/mol. Its IUPAC name is methyl 2-[3-[4-(2-aminoethylcarbamoyl)phenyl]-2-(2,4-dichlorobenzoyl)imino-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[4-(2-aminoethylcarbamoyl)phenyl]-2-(2,4-dichlorobenzoyl)imino-1,3-thiazolidin-5-ylidene]acetate
• PubChem CID: 139669948
• Molecular Formula: C22H20Cl2N4O4S
• Molecular Weight: 507.40 g/mol
• Exact Mass: 506.06
• IUPAC Name: methyl 2-[3-[4-(2-aminoethylcarbamoyl)phenyl]-2-(2,4-dichlorobenzoyl)imino-1,3-thiazolidin-5-ylidene]acetate
• SMILES: COC(=O)C=C1CN(c2ccc(C(=O)NCCN)cc2)/C(=N/C(=O)c2ccc(Cl)cc2Cl)S1
• InChI: InChI=1S/C22H20Cl2N4O4S/c1-32-19(29)11-16-12-28(15-5-2-13(3-6-15)20(30)26-9-8-25)22(33-16)27-21(31)17-7-4-14(23)10-18(17)24/h2-7,10-11H,8-9,12,25H2,1H3,(H,26,30)/b16-11?,27-22-
• InChIKey: GSYBIBLOCNIHNR-UVMNFOOYSA-N
• XLogP: 3.49
• TPSA: 114.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.40
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 methyl 2-[3-[4-(2-aminoethylcarbamoyl)phenyl]-2-(2,4-dichlorobenzoyl)imino-1,3-thiazolidin-5-ylidene]acetate?

The IUPAC name of methyl 2-[3-[4-(2-aminoethylcarbamoyl)phenyl]-2-(2,4-dichlorobenzoyl)imino-1,3-thiazolidin-5-ylidene]acetate (CID 139669948) is methyl 2-[3-[4-(2-aminoethylcarbamoyl)phenyl]-2-(2,4-dichlorobenzoyl)imino-1,3-thiazolidin-5-ylidene]acetate.

What is the SMILES notation for methyl 2-[3-[4-(2-aminoethylcarbamoyl)phenyl]-2-(2,4-dichlorobenzoyl)imino-1,3-thiazolidin-5-ylidene]acetate?

The canonical SMILES for methyl 2-[3-[4-(2-aminoethylcarbamoyl)phenyl]-2-(2,4-dichlorobenzoyl)imino-1,3-thiazolidin-5-ylidene]acetate is COC(=O)C=C1CN(c2ccc(C(=O)NCCN)cc2)/C(=N/C(=O)c2ccc(Cl)cc2Cl)S1.

What is the InChIKey of methyl 2-[3-[4-(2-aminoethylcarbamoyl)phenyl]-2-(2,4-dichlorobenzoyl)imino-1,3-thiazolidin-5-ylidene]acetate?

The InChIKey is GSYBIBLOCNIHNR-UVMNFOOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4O4S/c1-32-19(29)11-16-12-28(15-5-2-13(3-6-15)20(30)26-9-8-25)22(33-16)27-21(31)17-7-4-14(23)10-18(17)24/h2-7,10-11H,8-9,12,25H2,1H3,(H,26,30)/b16-11?,27-22-.

What are the key properties of methyl 2-[3-[4-(2-aminoethylcarbamoyl)phenyl]-2-(2,4-dichlorobenzoyl)imino-1,3-thiazolidin-5-ylidene]acetate?

methyl 2-[3-[4-(2-aminoethylcarbamoyl)phenyl]-2-(2,4-dichlorobenzoyl)imino-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 507.40 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[4-(2-aminoethylcarbamoyl)phenyl]-2-(2,4-dichlorobenzoyl)imino-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 139669948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).