2-aminoethyl 2-[2-(2-chlorobenzoyl)imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate

C20H16ClN3O4S — CID 139670008

About 2-aminoethyl 2-[2-(2-chlorobenzoyl)imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate

2-aminoethyl 2-[2-(2-chlorobenzoyl)imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 139670008) has the molecular formula C20H16ClN3O4S and a molecular weight of 429.89 g/mol. Its IUPAC name is 2-aminoethyl 2-[2-(2-chlorobenzoyl)imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

• Compound Name: 2-aminoethyl 2-[2-(2-chlorobenzoyl)imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
• PubChem CID: 139670008
• Molecular Formula: C20H16ClN3O4S
• Molecular Weight: 429.89 g/mol
• Exact Mass: 429.06
• IUPAC Name: 2-aminoethyl 2-[2-(2-chlorobenzoyl)imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
• SMILES: NCCOC(=O)C=C1S/C(=N\C(=O)c2ccccc2Cl)N(c2ccccc2)C1=O
• InChI: InChI=1S/C20H16ClN3O4S/c21-15-9-5-4-8-14(15)18(26)23-20-24(13-6-2-1-3-7-13)19(27)16(29-20)12-17(25)28-11-10-22/h1-9,12H,10-11,22H2/b16-12?,23-20-
• InChIKey: DBUGRRVGBSLVFI-GUMUUMMYSA-N
• XLogP: 3.00
• TPSA: 102.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.89
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
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 2-aminoethyl 2-[2-(2-chlorobenzoyl)imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate?

The IUPAC name of 2-aminoethyl 2-[2-(2-chlorobenzoyl)imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate (CID 139670008) is 2-aminoethyl 2-[2-(2-chlorobenzoyl)imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate.

What is the SMILES notation for 2-aminoethyl 2-[2-(2-chlorobenzoyl)imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate?

The canonical SMILES for 2-aminoethyl 2-[2-(2-chlorobenzoyl)imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate is NCCOC(=O)C=C1S/C(=N\C(=O)c2ccccc2Cl)N(c2ccccc2)C1=O.

What is the InChIKey of 2-aminoethyl 2-[2-(2-chlorobenzoyl)imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate?

The InChIKey is DBUGRRVGBSLVFI-GUMUUMMYSA-N. The full InChI is InChI=1S/C20H16ClN3O4S/c21-15-9-5-4-8-14(15)18(26)23-20-24(13-6-2-1-3-7-13)19(27)16(29-20)12-17(25)28-11-10-22/h1-9,12H,10-11,22H2/b16-12?,23-20-.

What are the key properties of 2-aminoethyl 2-[2-(2-chlorobenzoyl)imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate?

2-aminoethyl 2-[2-(2-chlorobenzoyl)imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 429.89 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl 2-[2-(2-chlorobenzoyl)imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 139670008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).