(5Z)-3-cyclohexyl-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C30H27Cl2IN2O3S — CID 6150232

About (5Z)-3-cyclohexyl-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

(5Z)-3-cyclohexyl-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 6150232) has the molecular formula C30H27Cl2IN2O3S and a molecular weight of 693.43 g/mol. Its IUPAC name is (5Z)-3-cyclohexyl-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-cyclohexyl-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 6150232
• Molecular Formula: C30H27Cl2IN2O3S
• Molecular Weight: 693.43 g/mol
• Exact Mass: 692.02
• IUPAC Name: (5Z)-3-cyclohexyl-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)cc(I)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C30H27Cl2IN2O3S/c1-37-26-15-19(14-25(33)28(26)38-18-20-12-13-21(31)17-24(20)32)16-27-29(36)35(23-10-6-3-7-11-23)30(39-27)34-22-8-4-2-5-9-22/h2,4-5,8-9,12-17,23H,3,6-7,10-11,18H2,1H3/b27-16-,34-30-
• InChIKey: SDXZYZYKKTWHPP-FILPIMBOSA-N
• XLogP: 9.12
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.43
LogP ≤ 5	9.12
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)-3-cyclohexyl-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-cyclohexyl-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 6150232) is (5Z)-3-cyclohexyl-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-cyclohexyl-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is COc1cc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)cc(I)c1OCc1ccc(Cl)cc1Cl.

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

The InChIKey is SDXZYZYKKTWHPP-FILPIMBOSA-N. The full InChI is InChI=1S/C30H27Cl2IN2O3S/c1-37-26-15-19(14-25(33)28(26)38-18-20-12-13-21(31)17-24(20)32)16-27-29(36)35(23-10-6-3-7-11-23)30(39-27)34-22-8-4-2-5-9-22/h2,4-5,8-9,12-17,23H,3,6-7,10-11,18H2,1H3/b27-16-,34-30-.

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

(5Z)-3-cyclohexyl-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 693.43 g/mol, XLogP of 9.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-cyclohexyl-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 6150232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).