(4Z)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one

C19H16INO3S2 — CID 2230438

About (4Z)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one

(4Z)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one (PubChem CID 2230438) has the molecular formula C19H16INO3S2 and a molecular weight of 497.38 g/mol. Its IUPAC name is (4Z)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
• PubChem CID: 2230438
• Molecular Formula: C19H16INO3S2
• Molecular Weight: 497.38 g/mol
• Exact Mass: 496.96
• IUPAC Name: (4Z)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
• SMILES: COc1cc(/C=C2\N=C(SC)SC2=O)cc(I)c1OCc1ccccc1
• InChI: InChI=1S/C19H16INO3S2/c1-23-16-10-13(9-15-18(22)26-19(21-15)25-2)8-14(20)17(16)24-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3/b15-9-
• InChIKey: AAFLQNXVYPTKKY-DHDCSXOGSA-N
• XLogP: 5.21
• TPSA: 47.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.38
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?

The IUPAC name of (4Z)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one (CID 2230438) is (4Z)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one.

What is the SMILES notation for (4Z)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?

The canonical SMILES for (4Z)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one is COc1cc(/C=C2\N=C(SC)SC2=O)cc(I)c1OCc1ccccc1.

What is the InChIKey of (4Z)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?

The InChIKey is AAFLQNXVYPTKKY-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H16INO3S2/c1-23-16-10-13(9-15-18(22)26-19(21-15)25-2)8-14(20)17(16)24-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3/b15-9-.

What are the key properties of (4Z)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?

(4Z)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one has a molecular weight of 497.38 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 2230438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).