5-[[4-[3-(4-tert-butylphenoxy)propoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one

C24H27ClN2O4S — CID 171128456

About 5-[[4-[3-(4-tert-butylphenoxy)propoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one

5-[[4-[3-(4-tert-butylphenoxy)propoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one (PubChem CID 171128456) has the molecular formula C24H27ClN2O4S and a molecular weight of 475.01 g/mol. Its IUPAC name is 5-[[4-[3-(4-tert-butylphenoxy)propoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[4-[3-(4-tert-butylphenoxy)propoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
• PubChem CID: 171128456
• Molecular Formula: C24H27ClN2O4S
• Molecular Weight: 475.01 g/mol
• Exact Mass: 474.14
• IUPAC Name: 5-[[4-[3-(4-tert-butylphenoxy)propoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
• SMILES: [H]/N=C1\NC(=O)C(=Cc2cc(Cl)c(OCCCOc3ccc(C(C)(C)C)cc3)c(OC)c2)S1
• InChI: InChI=1S/C24H27ClN2O4S/c1-24(2,3)16-6-8-17(9-7-16)30-10-5-11-31-21-18(25)12-15(13-19(21)29-4)14-20-22(28)27-23(26)32-20/h6-9,12-14H,5,10-11H2,1-4H3,(H2,26,27,28)
• InChIKey: ODZBQHVOVICYJT-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 80.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.01
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-(4-tert-butylphenoxy)propoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[4-[3-(4-tert-butylphenoxy)propoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one (CID 171128456) is 5-[[4-[3-(4-tert-butylphenoxy)propoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[4-[3-(4-tert-butylphenoxy)propoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[4-[3-(4-tert-butylphenoxy)propoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\NC(=O)C(=Cc2cc(Cl)c(OCCCOc3ccc(C(C)(C)C)cc3)c(OC)c2)S1.

What is the InChIKey of 5-[[4-[3-(4-tert-butylphenoxy)propoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?

The InChIKey is ODZBQHVOVICYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O4S/c1-24(2,3)16-6-8-17(9-7-16)30-10-5-11-31-21-18(25)12-15(13-19(21)29-4)14-20-22(28)27-23(26)32-20/h6-9,12-14H,5,10-11H2,1-4H3,(H2,26,27,28).

What are the key properties of 5-[[4-[3-(4-tert-butylphenoxy)propoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?

5-[[4-[3-(4-tert-butylphenoxy)propoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 475.01 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[3-(4-tert-butylphenoxy)propoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 171128456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).