4-chloro-N-[(5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide

C18H11ClI2N2O3S — CID 137130878

About 4-chloro-N-[(5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide

4-chloro-N-[(5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide (PubChem CID 137130878) has the molecular formula C18H11ClI2N2O3S and a molecular weight of 624.63 g/mol. Its IUPAC name is 4-chloro-N-[(5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
• PubChem CID: 137130878
• Molecular Formula: C18H11ClI2N2O3S
• Molecular Weight: 624.63 g/mol
• Exact Mass: 623.83
• IUPAC Name: 4-chloro-N-[(5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
• SMILES: COc1c(I)cc(I)cc1/C=C1\S/C(=N/C(=O)c2ccc(Cl)cc2)NC1=O
• InChI: InChI=1S/C18H11ClI2N2O3S/c1-26-15-10(6-12(20)8-13(15)21)7-14-17(25)23-18(27-14)22-16(24)9-2-4-11(19)5-3-9/h2-8H,1H3,(H,22,23,24,25)/b14-7-
• InChIKey: SBZLVOIJPXCWLL-AUWJEWJLSA-N
• XLogP: 4.96
• TPSA: 67.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.63
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?

The IUPAC name of 4-chloro-N-[(5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide (CID 137130878) is 4-chloro-N-[(5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide.

What is the SMILES notation for 4-chloro-N-[(5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?

The canonical SMILES for 4-chloro-N-[(5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide is COc1c(I)cc(I)cc1/C=C1\S/C(=N/C(=O)c2ccc(Cl)cc2)NC1=O.

What is the InChIKey of 4-chloro-N-[(5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?

The InChIKey is SBZLVOIJPXCWLL-AUWJEWJLSA-N. The full InChI is InChI=1S/C18H11ClI2N2O3S/c1-26-15-10(6-12(20)8-13(15)21)7-14-17(25)23-18(27-14)22-16(24)9-2-4-11(19)5-3-9/h2-8H,1H3,(H,22,23,24,25)/b14-7-.

What are the key properties of 4-chloro-N-[(5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?

4-chloro-N-[(5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide has a molecular weight of 624.63 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide is sourced from PubChem (CID 137130878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).