methyl (4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[methyl(phenyl)carbamoyl]oxyphenyl]-4-propan-2-yl-5H-1,3-thiazole-4-carboxylate

C29H38N2O8S — CID 123373529

About methyl (4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[methyl(phenyl)carbamoyl]oxyphenyl]-4-propan-2-yl-5H-1,3-thiazole-4-carboxylate

methyl (4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[methyl(phenyl)carbamoyl]oxyphenyl]-4-propan-2-yl-5H-1,3-thiazole-4-carboxylate (PubChem CID 123373529) has the molecular formula C29H38N2O8S and a molecular weight of 574.70 g/mol. Its IUPAC name is methyl (4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[methyl(phenyl)carbamoyl]oxyphenyl]-4-propan-2-yl-5H-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[methyl(phenyl)carbamoyl]oxyphenyl]-4-propan-2-yl-5H-1,3-thiazole-4-carboxylate
• PubChem CID: 123373529
• Molecular Formula: C29H38N2O8S
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.23
• IUPAC Name: methyl (4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[methyl(phenyl)carbamoyl]oxyphenyl]-4-propan-2-yl-5H-1,3-thiazole-4-carboxylate
• SMILES: COCCOCCOCCOc1cccc(C2=N[C@](C(=O)OC)(C(C)C)CS2)c1OC(=O)N(C)c1ccccc1
• InChI: InChI=1S/C29H38N2O8S/c1-21(2)29(27(32)35-5)20-40-26(30-29)23-12-9-13-24(38-19-18-37-17-16-36-15-14-34-4)25(23)39-28(33)31(3)22-10-7-6-8-11-22/h6-13,21H,14-20H2,1-5H3/t29-/m0/s1
• InChIKey: SIPBADCSUDIKHX-LJAQVGFWSA-N
• XLogP: 4.44
• TPSA: 105.12 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.70
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[methyl(phenyl)carbamoyl]oxyphenyl]-4-propan-2-yl-5H-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl (4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[methyl(phenyl)carbamoyl]oxyphenyl]-4-propan-2-yl-5H-1,3-thiazole-4-carboxylate (CID 123373529) is methyl (4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[methyl(phenyl)carbamoyl]oxyphenyl]-4-propan-2-yl-5H-1,3-thiazole-4-carboxylate.

What is the SMILES notation for methyl (4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[methyl(phenyl)carbamoyl]oxyphenyl]-4-propan-2-yl-5H-1,3-thiazole-4-carboxylate?

The canonical SMILES for methyl (4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[methyl(phenyl)carbamoyl]oxyphenyl]-4-propan-2-yl-5H-1,3-thiazole-4-carboxylate is COCCOCCOCCOc1cccc(C2=N[C@](C(=O)OC)(C(C)C)CS2)c1OC(=O)N(C)c1ccccc1.

What is the InChIKey of methyl (4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[methyl(phenyl)carbamoyl]oxyphenyl]-4-propan-2-yl-5H-1,3-thiazole-4-carboxylate?

The InChIKey is SIPBADCSUDIKHX-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H38N2O8S/c1-21(2)29(27(32)35-5)20-40-26(30-29)23-12-9-13-24(38-19-18-37-17-16-36-15-14-34-4)25(23)39-28(33)31(3)22-10-7-6-8-11-22/h6-13,21H,14-20H2,1-5H3/t29-/m0/s1.

What are the key properties of methyl (4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[methyl(phenyl)carbamoyl]oxyphenyl]-4-propan-2-yl-5H-1,3-thiazole-4-carboxylate?

methyl (4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[methyl(phenyl)carbamoyl]oxyphenyl]-4-propan-2-yl-5H-1,3-thiazole-4-carboxylate has a molecular weight of 574.70 g/mol, XLogP of 4.44, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[methyl(phenyl)carbamoyl]oxyphenyl]-4-propan-2-yl-5H-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 123373529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).