(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one

C34H30BrIN2O3S — CID 124601163

About (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 124601163) has the molecular formula C34H30BrIN2O3S and a molecular weight of 753.50 g/mol. Its IUPAC name is (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 124601163
• Molecular Formula: C34H30BrIN2O3S
• Molecular Weight: 753.50 g/mol
• Exact Mass: 752.02
• IUPAC Name: (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCc1ccc(/N=C2\S/C(=C\c3cc(I)c(OCc4ccc(Br)cc4)c(OC)c3)C(=O)N2c2ccc(CC)cc2)cc1
• InChI: InChI=1S/C34H30BrIN2O3S/c1-4-22-8-14-27(15-9-22)37-34-38(28-16-10-23(5-2)11-17-28)33(39)31(42-34)20-25-18-29(36)32(30(19-25)40-3)41-21-24-6-12-26(35)13-7-24/h6-20H,4-5,21H2,1-3H3/b31-20-,37-34-
• InChIKey: KWACTBOWKMDHGK-BGYBTBOLSA-N
• XLogP: 9.57
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.50
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	0
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 (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one (CID 124601163) is (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one is CCc1ccc(/N=C2\S/C(=C\c3cc(I)c(OCc4ccc(Br)cc4)c(OC)c3)C(=O)N2c2ccc(CC)cc2)cc1.

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

The InChIKey is KWACTBOWKMDHGK-BGYBTBOLSA-N. The full InChI is InChI=1S/C34H30BrIN2O3S/c1-4-22-8-14-27(15-9-22)37-34-38(28-16-10-23(5-2)11-17-28)33(39)31(42-34)20-25-18-29(36)32(30(19-25)40-3)41-21-24-6-12-26(35)13-7-24/h6-20H,4-5,21H2,1-3H3/b31-20-,37-34-.

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

(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 753.50 g/mol, XLogP of 9.57, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 124601163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).