(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C24H17ClI2N2O2S — CID 137064619

About (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137064619) has the molecular formula C24H17ClI2N2O2S and a molecular weight of 686.74 g/mol. Its IUPAC name is (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137064619
• Molecular Formula: C24H17ClI2N2O2S
• Molecular Weight: 686.74 g/mol
• Exact Mass: 685.88
• IUPAC Name: (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C/c2cc(I)c(OCc3ccccc3)c(I)c2)S1
• InChI: InChI=1S/C24H17ClI2N2O2S/c1-14-17(25)8-5-9-20(14)28-24-29-23(30)21(32-24)12-16-10-18(26)22(19(27)11-16)31-13-15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H,28,29,30)/b21-12-
• InChIKey: JGTLAGQKVFSMJC-MTJSOVHGSA-N
• XLogP: 7.33
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.74
LogP ≤ 5	7.33
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 (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 137064619) is (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C/c2cc(I)c(OCc3ccccc3)c(I)c2)S1.

What is the InChIKey of (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is JGTLAGQKVFSMJC-MTJSOVHGSA-N. The full InChI is InChI=1S/C24H17ClI2N2O2S/c1-14-17(25)8-5-9-20(14)28-24-29-23(30)21(32-24)12-16-10-18(26)22(19(27)11-16)31-13-15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H,28,29,30)/b21-12-.

What are the key properties of (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 686.74 g/mol, XLogP of 7.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137064619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).