ethyl [4-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl] carbonate

C22H22N2O5S — CID 108761038

About ethyl [4-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl] carbonate

ethyl [4-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl] carbonate (PubChem CID 108761038) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is ethyl [4-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl] carbonate.

Molecular Properties

• Compound Name: ethyl [4-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl] carbonate
• PubChem CID: 108761038
• Molecular Formula: C22H22N2O5S
• Molecular Weight: 426.49 g/mol
• Exact Mass: 426.12
• IUPAC Name: ethyl [4-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl] carbonate
• SMILES: CCOC(=O)Oc1ccc(C(=O)Nc2nc(-c3ccc(OC)c(C)c3)c(C)s2)cc1
• InChI: InChI=1S/C22H22N2O5S/c1-5-28-22(26)29-17-9-6-15(7-10-17)20(25)24-21-23-19(14(3)30-21)16-8-11-18(27-4)13(2)12-16/h6-12H,5H2,1-4H3,(H,23,24,25)
• InChIKey: YPLUYSJWCGAYQA-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.49
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl] carbonate?

The IUPAC name of ethyl [4-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl] carbonate (CID 108761038) is ethyl [4-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl] carbonate.

What is the SMILES notation for ethyl [4-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl] carbonate?

The canonical SMILES for ethyl [4-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)Nc2nc(-c3ccc(OC)c(C)c3)c(C)s2)cc1.

What is the InChIKey of ethyl [4-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl] carbonate?

The InChIKey is YPLUYSJWCGAYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-5-28-22(26)29-17-9-6-15(7-10-17)20(25)24-21-23-19(14(3)30-21)16-8-11-18(27-4)13(2)12-16/h6-12H,5H2,1-4H3,(H,23,24,25).

What are the key properties of ethyl [4-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl] carbonate?

ethyl [4-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl] carbonate has a molecular weight of 426.49 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl [4-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl] carbonate is sourced from PubChem (CID 108761038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).