methyl (2Z)-2-[2-benzylimino-3-[3-[(5Z)-2-benzylimino-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]propyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C29H28N4O6S2 — CID 139234613

About methyl (2Z)-2-[2-benzylimino-3-[3-[(5Z)-2-benzylimino-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]propyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

methyl (2Z)-2-[2-benzylimino-3-[3-[(5Z)-2-benzylimino-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]propyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 139234613) has the molecular formula C29H28N4O6S2 and a molecular weight of 592.70 g/mol. Its IUPAC name is methyl (2Z)-2-[2-benzylimino-3-[3-[(5Z)-2-benzylimino-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]propyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

• Compound Name: methyl (2Z)-2-[2-benzylimino-3-[3-[(5Z)-2-benzylimino-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]propyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
• PubChem CID: 139234613
• Molecular Formula: C29H28N4O6S2
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.15
• IUPAC Name: methyl (2Z)-2-[2-benzylimino-3-[3-[(5Z)-2-benzylimino-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]propyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
• SMILES: COC(=O)/C=C1\S/C(=N\Cc2ccccc2)N(CCCN2C(=O)/C(=C/C(=O)OC)S/C2=N/Cc2ccccc2)C1=O
• InChI: InChI=1S/C29H28N4O6S2/c1-38-24(34)16-22-26(36)32(28(40-22)30-18-20-10-5-3-6-11-20)14-9-15-33-27(37)23(17-25(35)39-2)41-29(33)31-19-21-12-7-4-8-13-21/h3-8,10-13,16-17H,9,14-15,18-19H2,1-2H3/b22-16-,23-17-,30-28-,31-29+
• InChIKey: JZRFJXIVBMWCIH-BTLNAQRCSA-N
• XLogP: 3.75
• TPSA: 117.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 (2Z)-2-[2-benzylimino-3-[3-[(5Z)-2-benzylimino-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]propyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?

The IUPAC name of methyl (2Z)-2-[2-benzylimino-3-[3-[(5Z)-2-benzylimino-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]propyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 139234613) is methyl (2Z)-2-[2-benzylimino-3-[3-[(5Z)-2-benzylimino-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]propyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

What is the SMILES notation for methyl (2Z)-2-[2-benzylimino-3-[3-[(5Z)-2-benzylimino-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]propyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?

The canonical SMILES for methyl (2Z)-2-[2-benzylimino-3-[3-[(5Z)-2-benzylimino-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]propyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1\S/C(=N\Cc2ccccc2)N(CCCN2C(=O)/C(=C/C(=O)OC)S/C2=N/Cc2ccccc2)C1=O.

What is the InChIKey of methyl (2Z)-2-[2-benzylimino-3-[3-[(5Z)-2-benzylimino-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]propyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?

The InChIKey is JZRFJXIVBMWCIH-BTLNAQRCSA-N. The full InChI is InChI=1S/C29H28N4O6S2/c1-38-24(34)16-22-26(36)32(28(40-22)30-18-20-10-5-3-6-11-20)14-9-15-33-27(37)23(17-25(35)39-2)41-29(33)31-19-21-12-7-4-8-13-21/h3-8,10-13,16-17H,9,14-15,18-19H2,1-2H3/b22-16-,23-17-,30-28-,31-29+.

What are the key properties of methyl (2Z)-2-[2-benzylimino-3-[3-[(5Z)-2-benzylimino-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]propyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?

methyl (2Z)-2-[2-benzylimino-3-[3-[(5Z)-2-benzylimino-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]propyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 592.70 g/mol, XLogP of 3.75, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z)-2-[2-benzylimino-3-[3-[(5Z)-2-benzylimino-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]propyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 139234613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).