(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one

C21H18BrNO3S2 — CID 2297299

About (4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one

(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one (PubChem CID 2297299) has the molecular formula C21H18BrNO3S2 and a molecular weight of 476.42 g/mol. Its IUPAC name is (4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
• PubChem CID: 2297299
• Molecular Formula: C21H18BrNO3S2
• Molecular Weight: 476.42 g/mol
• Exact Mass: 474.99
• IUPAC Name: (4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
• SMILES: C=CCSC1=N/C(=C\c2cc(Br)c(OCc3ccccc3)c(OC)c2)C(=O)S1
• InChI: InChI=1S/C21H18BrNO3S2/c1-3-9-27-21-23-17(20(24)28-21)11-15-10-16(22)19(18(12-15)25-2)26-13-14-7-5-4-6-8-14/h3-8,10-12H,1,9,13H2,2H3/b17-11-
• InChIKey: SUZWXSBRMVKCMY-BOPFTXTBSA-N
• XLogP: 5.93
• TPSA: 47.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.42
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one?

The IUPAC name of (4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one (CID 2297299) is (4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one.

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

The canonical SMILES for (4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one is C=CCSC1=N/C(=C\c2cc(Br)c(OCc3ccccc3)c(OC)c2)C(=O)S1.

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

The InChIKey is SUZWXSBRMVKCMY-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H18BrNO3S2/c1-3-9-27-21-23-17(20(24)28-21)11-15-10-16(22)19(18(12-15)25-2)26-13-14-7-5-4-6-8-14/h3-8,10-12H,1,9,13H2,2H3/b17-11-.

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

(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one has a molecular weight of 476.42 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 2297299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).