(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C20H13ClI2N2O2S — CID 137077171

About (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one

(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137077171) has the molecular formula C20H13ClI2N2O2S and a molecular weight of 634.66 g/mol. Its IUPAC name is (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137077171
• Molecular Formula: C20H13ClI2N2O2S
• Molecular Weight: 634.66 g/mol
• Exact Mass: 633.85
• IUPAC Name: (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: C#CCOc1c(I)cc(/C=C2/S/C(=N\c3cccc(Cl)c3C)NC2=O)cc1I
• InChI: InChI=1S/C20H13ClI2N2O2S/c1-3-7-27-18-14(22)8-12(9-15(18)23)10-17-19(26)25-20(28-17)24-16-6-4-5-13(21)11(16)2/h1,4-6,8-10H,7H2,2H3,(H,24,25,26)/b17-10+
• InChIKey: QQIDPAFLWHVWOB-LICLKQGHSA-N
• XLogP: 5.76
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.66
LogP ≤ 5	5.76
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 137077171) is (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one is C#CCOc1c(I)cc(/C=C2/S/C(=N\c3cccc(Cl)c3C)NC2=O)cc1I.

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

The InChIKey is QQIDPAFLWHVWOB-LICLKQGHSA-N. The full InChI is InChI=1S/C20H13ClI2N2O2S/c1-3-7-27-18-14(22)8-12(9-15(18)23)10-17-19(26)25-20(28-17)24-16-6-4-5-13(21)11(16)2/h1,4-6,8-10H,7H2,2H3,(H,24,25,26)/b17-10+.

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

(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 634.66 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137077171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).