(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

C24H18BrIN2O3S — CID 137050238

About (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137050238) has the molecular formula C24H18BrIN2O3S and a molecular weight of 621.29 g/mol. Its IUPAC name is (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137050238
• Molecular Formula: C24H18BrIN2O3S
• Molecular Weight: 621.29 g/mol
• Exact Mass: 619.93
• IUPAC Name: (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCc4ccc(Br)cc4)c(I)c3)S2)cc1
• InChI: InChI=1S/C24H18BrIN2O3S/c1-30-19-9-7-18(8-10-19)27-24-28-23(29)22(32-24)13-16-4-11-21(20(26)12-16)31-14-15-2-5-17(25)6-3-15/h2-13H,14H2,1H3,(H,27,28,29)/b22-13+
• InChIKey: HNLNVGWQGIRCMB-LPYMAVHISA-N
• XLogP: 6.53
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.29
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 137050238) is (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCc4ccc(Br)cc4)c(I)c3)S2)cc1.

What is the InChIKey of (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is HNLNVGWQGIRCMB-LPYMAVHISA-N. The full InChI is InChI=1S/C24H18BrIN2O3S/c1-30-19-9-7-18(8-10-19)27-24-28-23(29)22(32-24)13-16-4-11-21(20(26)12-16)31-14-15-2-5-17(25)6-3-15/h2-13H,14H2,1H3,(H,27,28,29)/b22-13+.

What are the key properties of (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 621.29 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137050238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).