benzyl (5S)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H29N3O5S — CID 98357817

About benzyl (5S)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

benzyl (5S)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98357817) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is benzyl (5S)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl (5S)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98357817
• Molecular Formula: C27H29N3O5S
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.18
• IUPAC Name: benzyl (5S)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COCCNC(=O)CC1=CSC2=NC(C)=C(C(=O)OCc3ccccc3)[C@H](c3ccccc3OC)N12
• InChI: InChI=1S/C27H29N3O5S/c1-18-24(26(32)35-16-19-9-5-4-6-10-19)25(21-11-7-8-12-22(21)34-3)30-20(17-36-27(30)29-18)15-23(31)28-13-14-33-2/h4-12,17,25H,13-16H2,1-3H3,(H,28,31)/t25-/m0/s1
• InChIKey: MBATZZSDHIXJLO-VWLOTQADSA-N
• XLogP: 4.17
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (5S)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of benzyl (5S)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98357817) is benzyl (5S)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for benzyl (5S)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for benzyl (5S)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCNC(=O)CC1=CSC2=NC(C)=C(C(=O)OCc3ccccc3)[C@H](c3ccccc3OC)N12.

What is the InChIKey of benzyl (5S)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is MBATZZSDHIXJLO-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-18-24(26(32)35-16-19-9-5-4-6-10-19)25(21-11-7-8-12-22(21)34-3)30-20(17-36-27(30)29-18)15-23(31)28-13-14-33-2/h4-12,17,25H,13-16H2,1-3H3,(H,28,31)/t25-/m0/s1.

What are the key properties of benzyl (5S)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

benzyl (5S)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 507.61 g/mol, XLogP of 4.17, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (5S)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98357817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).