2-amino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one

C18H13Cl2IN2O3S — CID 2872247

About 2-amino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one

2-amino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 2872247) has the molecular formula C18H13Cl2IN2O3S and a molecular weight of 535.19 g/mol. Its IUPAC name is 2-amino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 2-amino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 2872247
• Molecular Formula: C18H13Cl2IN2O3S
• Molecular Weight: 535.19 g/mol
• Exact Mass: 533.91
• IUPAC Name: 2-amino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one
• SMILES: COc1cc(C=C2SC(N)=NC2=O)cc(I)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C18H13Cl2IN2O3S/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/h2-7H,8H2,1H3,(H2,22,23,24)
• InChIKey: FVZBMIOBUNGZJA-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 73.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.19
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', '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 2-amino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of 2-amino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one (CID 2872247) is 2-amino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one.

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

The canonical SMILES for 2-amino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one is COc1cc(C=C2SC(N)=NC2=O)cc(I)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of 2-amino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one?

The InChIKey is FVZBMIOBUNGZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2IN2O3S/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/h2-7H,8H2,1H3,(H2,22,23,24).

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

2-amino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 535.19 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 2872247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).