methyl (5S)-5-(3-methoxyphenyl)-7-methyl-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H29N3O4S — CID 98154838

About methyl (5S)-5-(3-methoxyphenyl)-7-methyl-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (5S)-5-(3-methoxyphenyl)-7-methyl-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98154838) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is methyl (5S)-5-(3-methoxyphenyl)-7-methyl-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5S)-5-(3-methoxyphenyl)-7-methyl-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98154838
• Molecular Formula: C27H29N3O4S
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.19
• IUPAC Name: methyl (5S)-5-(3-methoxyphenyl)-7-methyl-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=C2SC=C(CC(=O)Nc3ccc(C(C)C)cc3)N2[C@H]1c1cccc(OC)c1
• InChI: InChI=1S/C27H29N3O4S/c1-16(2)18-9-11-20(12-10-18)29-23(31)14-21-15-35-27-28-17(3)24(26(32)34-5)25(30(21)27)19-7-6-8-22(13-19)33-4/h6-13,15-16,25H,14H2,1-5H3,(H,29,31)/t25-/m0/s1
• InChIKey: REMKEDJEBKPDQX-VWLOTQADSA-N
• XLogP: 5.60
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.61
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-5-(3-methoxyphenyl)-7-methyl-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (5S)-5-(3-methoxyphenyl)-7-methyl-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98154838) is methyl (5S)-5-(3-methoxyphenyl)-7-methyl-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (5S)-5-(3-methoxyphenyl)-7-methyl-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (5S)-5-(3-methoxyphenyl)-7-methyl-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=C2SC=C(CC(=O)Nc3ccc(C(C)C)cc3)N2[C@H]1c1cccc(OC)c1.

What is the InChIKey of methyl (5S)-5-(3-methoxyphenyl)-7-methyl-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

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

What are the key properties of methyl (5S)-5-(3-methoxyphenyl)-7-methyl-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (5S)-5-(3-methoxyphenyl)-7-methyl-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 491.61 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S)-5-(3-methoxyphenyl)-7-methyl-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98154838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).