acetic acid;5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one

C20H17Cl2IN2O5S — CID 171155147

About acetic acid;5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one

acetic acid;5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one (PubChem CID 171155147) has the molecular formula C20H17Cl2IN2O5S and a molecular weight of 595.24 g/mol. Its IUPAC name is acetic acid;5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: acetic acid;5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
• PubChem CID: 171155147
• Molecular Formula: C20H17Cl2IN2O5S
• Molecular Weight: 595.24 g/mol
• Exact Mass: 593.93
• IUPAC Name: acetic acid;5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
• SMILES: CC(=O)O.[H]/N=C1\NC(=O)C(=Cc2cc(I)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)S1
• InChI: InChI=1S/C18H13Cl2IN2O3S.C2H4O2/c1-25-14-5-9(6-15-17(24)23-18(22)27-15)4-13(21)16(14)26-8-10-2-3-11(19)7-12(10)20;1-2(3)4/h2-7H,8H2,1H3,(H2,22,23,24);1H3,(H,3,4)
• InChIKey: FTQOVKDNJPRHKE-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 108.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.24
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 acetic acid;5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?

The IUPAC name of acetic acid;5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one (CID 171155147) is acetic acid;5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for acetic acid;5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one is CC(=O)O.[H]/N=C1\NC(=O)C(=Cc2cc(I)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)S1.

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

The InChIKey is FTQOVKDNJPRHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2IN2O3S.C2H4O2/c1-25-14-5-9(6-15-17(24)23-18(22)27-15)4-13(21)16(14)26-8-10-2-3-11(19)7-12(10)20;1-2(3)4/h2-7H,8H2,1H3,(H2,22,23,24);1H3,(H,3,4).

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

acetic acid;5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 595.24 g/mol, XLogP of 5.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 171155147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).