tert-butyl [2-methoxy-4-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenyl] carbonate

C26H29N3O4S — CID 23931328

About tert-butyl [2-methoxy-4-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenyl] carbonate

tert-butyl [2-methoxy-4-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenyl] carbonate (PubChem CID 23931328) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is tert-butyl [2-methoxy-4-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenyl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [2-methoxy-4-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenyl] carbonate
• PubChem CID: 23931328
• Molecular Formula: C26H29N3O4S
• Molecular Weight: 479.60 g/mol
• Exact Mass: 479.19
• IUPAC Name: tert-butyl [2-methoxy-4-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenyl] carbonate
• SMILES: C=CC/N=c1\scc(-c2ccc(C)cc2)n1N=Cc1ccc(OC(=O)OC(C)(C)C)c(OC)c1
• InChI: InChI=1S/C26H29N3O4S/c1-7-14-27-24-29(21(17-34-24)20-11-8-18(2)9-12-20)28-16-19-10-13-22(23(15-19)31-6)32-25(30)33-26(3,4)5/h7-13,15-17H,1,14H2,2-6H3/b27-24-,28-16?
• InChIKey: FRWCXNMVLNYANB-LCQIWZLBSA-N
• XLogP: 5.82
• TPSA: 74.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.60
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-methoxy-4-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenyl] carbonate?

The IUPAC name of tert-butyl [2-methoxy-4-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenyl] carbonate (CID 23931328) is tert-butyl [2-methoxy-4-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenyl] carbonate.

What is the SMILES notation for tert-butyl [2-methoxy-4-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenyl] carbonate?

The canonical SMILES for tert-butyl [2-methoxy-4-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenyl] carbonate is C=CC/N=c1\scc(-c2ccc(C)cc2)n1N=Cc1ccc(OC(=O)OC(C)(C)C)c(OC)c1.

What is the InChIKey of tert-butyl [2-methoxy-4-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenyl] carbonate?

The InChIKey is FRWCXNMVLNYANB-LCQIWZLBSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-7-14-27-24-29(21(17-34-24)20-11-8-18(2)9-12-20)28-16-19-10-13-22(23(15-19)31-6)32-25(30)33-26(3,4)5/h7-13,15-17H,1,14H2,2-6H3/b27-24-,28-16?.

What are the key properties of tert-butyl [2-methoxy-4-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenyl] carbonate?

tert-butyl [2-methoxy-4-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenyl] carbonate has a molecular weight of 479.60 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [2-methoxy-4-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenyl] carbonate is sourced from PubChem (CID 23931328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).