(5Z)-2-(4-chlorophenyl)imino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one

C27H22Cl3IN2O3S — CID 126096091

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

(5Z)-2-(4-chlorophenyl)imino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one (PubChem CID 126096091) has the molecular formula C27H22Cl3IN2O3S and a molecular weight of 687.81 g/mol. Its IUPAC name is (5Z)-2-(4-chlorophenyl)imino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-chlorophenyl)imino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one
• PubChem CID: 126096091
• Molecular Formula: C27H22Cl3IN2O3S
• Molecular Weight: 687.81 g/mol
• Exact Mass: 685.95
• IUPAC Name: (5Z)-2-(4-chlorophenyl)imino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one
• SMILES: CCCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)S/C1=N/c1ccc(Cl)cc1
• InChI: InChI=1S/C27H22Cl3IN2O3S/c1-3-10-33-26(34)24(37-27(33)32-20-8-6-18(28)7-9-20)13-16-11-22(31)25(23(12-16)35-2)36-15-17-4-5-19(29)14-21(17)30/h4-9,11-14H,3,10,15H2,1-2H3/b24-13-,32-27+
• InChIKey: JTHFSUURADTMBN-VDGOXKQWSA-N
• XLogP: 8.85
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.81
LogP ≤ 5	8.85
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)-2-(4-chlorophenyl)imino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-chlorophenyl)imino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one (CID 126096091) is (5Z)-2-(4-chlorophenyl)imino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-(4-chlorophenyl)imino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)S/C1=N/c1ccc(Cl)cc1.

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

The InChIKey is JTHFSUURADTMBN-VDGOXKQWSA-N. The full InChI is InChI=1S/C27H22Cl3IN2O3S/c1-3-10-33-26(34)24(37-27(33)32-20-8-6-18(28)7-9-20)13-16-11-22(31)25(23(12-16)35-2)36-15-17-4-5-19(29)14-21(17)30/h4-9,11-14H,3,10,15H2,1-2H3/b24-13-,32-27+.

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

(5Z)-2-(4-chlorophenyl)imino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one has a molecular weight of 687.81 g/mol, XLogP of 8.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-chlorophenyl)imino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 126096091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).