methyl (5S)-7-ethyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H29N3O4S — CID 98259762

About methyl (5S)-7-ethyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (5S)-7-ethyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98259762) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is methyl (5S)-7-ethyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5S)-7-ethyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98259762
• Molecular Formula: C27H29N3O4S
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.19
• IUPAC Name: methyl (5S)-7-ethyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@H](c2cccc(Oc3ccccc3)c2)N2C(CC(=O)NC(C)C)=CSC2=N1
• InChI: InChI=1S/C27H29N3O4S/c1-5-22-24(26(32)33-4)25(18-10-9-13-21(14-18)34-20-11-7-6-8-12-20)30-19(16-35-27(30)29-22)15-23(31)28-17(2)3/h6-14,16-17,25H,5,15H2,1-4H3,(H,28,31)/t25-/m0/s1
• InChIKey: QLKIMABLOHHLEZ-VWLOTQADSA-N
• XLogP: 5.53
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.61
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-7-ethyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (5S)-7-ethyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98259762) is methyl (5S)-7-ethyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (5S)-7-ethyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (5S)-7-ethyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@H](c2cccc(Oc3ccccc3)c2)N2C(CC(=O)NC(C)C)=CSC2=N1.

What is the InChIKey of methyl (5S)-7-ethyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is QLKIMABLOHHLEZ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-5-22-24(26(32)33-4)25(18-10-9-13-21(14-18)34-20-11-7-6-8-12-20)30-19(16-35-27(30)29-22)15-23(31)28-17(2)3/h6-14,16-17,25H,5,15H2,1-4H3,(H,28,31)/t25-/m0/s1.

What are the key properties of methyl (5S)-7-ethyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (5S)-7-ethyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 491.61 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S)-7-ethyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98259762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).