ethyl 2-[[3,5-bis[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methyl]-2,4,6-trimethylphenyl]methyl]-1,3-thiazole-4-carboxylate

C30H33N3O6S3 — CID 102278062

About ethyl 2-[[3,5-bis[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methyl]-2,4,6-trimethylphenyl]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[3,5-bis[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methyl]-2,4,6-trimethylphenyl]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 102278062) has the molecular formula C30H33N3O6S3 and a molecular weight of 627.81 g/mol. Its IUPAC name is ethyl 2-[[3,5-bis[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methyl]-2,4,6-trimethylphenyl]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[3,5-bis[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methyl]-2,4,6-trimethylphenyl]methyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 102278062
• Molecular Formula: C30H33N3O6S3
• Molecular Weight: 627.81 g/mol
• Exact Mass: 627.15
• IUPAC Name: ethyl 2-[[3,5-bis[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methyl]-2,4,6-trimethylphenyl]methyl]-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)c1csc(Cc2c(C)c(Cc3nc(C(=O)OCC)cs3)c(C)c(Cc3nc(C(=O)OCC)cs3)c2C)n1
• InChI: InChI=1S/C30H33N3O6S3/c1-7-37-28(34)22-13-40-25(31-22)10-19-16(4)20(11-26-32-23(14-41-26)29(35)38-8-2)18(6)21(17(19)5)12-27-33-24(15-42-27)30(36)39-9-3/h13-15H,7-12H2,1-6H3
• InChIKey: BXWCMTIVQFEZRR-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 117.57 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	627.81
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3,5-bis[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methyl]-2,4,6-trimethylphenyl]methyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of ethyl 2-[[3,5-bis[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methyl]-2,4,6-trimethylphenyl]methyl]-1,3-thiazole-4-carboxylate (CID 102278062) is ethyl 2-[[3,5-bis[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methyl]-2,4,6-trimethylphenyl]methyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for ethyl 2-[[3,5-bis[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methyl]-2,4,6-trimethylphenyl]methyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for ethyl 2-[[3,5-bis[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methyl]-2,4,6-trimethylphenyl]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Cc2c(C)c(Cc3nc(C(=O)OCC)cs3)c(C)c(Cc3nc(C(=O)OCC)cs3)c2C)n1.

What is the InChIKey of ethyl 2-[[3,5-bis[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methyl]-2,4,6-trimethylphenyl]methyl]-1,3-thiazole-4-carboxylate?

The InChIKey is BXWCMTIVQFEZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O6S3/c1-7-37-28(34)22-13-40-25(31-22)10-19-16(4)20(11-26-32-23(14-41-26)29(35)38-8-2)18(6)21(17(19)5)12-27-33-24(15-42-27)30(36)39-9-3/h13-15H,7-12H2,1-6H3.

What are the key properties of ethyl 2-[[3,5-bis[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methyl]-2,4,6-trimethylphenyl]methyl]-1,3-thiazole-4-carboxylate?

ethyl 2-[[3,5-bis[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methyl]-2,4,6-trimethylphenyl]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 627.81 g/mol, XLogP of 6.28, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3,5-bis[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methyl]-2,4,6-trimethylphenyl]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 102278062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).