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

C27H29N3O5S — CID 126380026

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

ethyl (5S)-5-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126380026) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is ethyl (5S)-5-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126380026
• Molecular Formula: C27H29N3O5S
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.18
• IUPAC Name: ethyl (5S)-5-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCC(=O)Nc2c(C)cccc2C)c(OC)c1
• InChI: InChI=1S/C27H29N3O5S/c1-6-34-26(32)23-18(4)28-27-30(12-13-36-27)25(23)19-10-11-20(21(14-19)33-5)35-15-22(31)29-24-16(2)8-7-9-17(24)3/h7-14,25H,6,15H2,1-5H3,(H,29,31)/t25-/m0/s1
• InChIKey: KQWATNIORYIOOL-VWLOTQADSA-N
• XLogP: 5.10
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-5-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126380026) is ethyl (5S)-5-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-5-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCC(=O)Nc2c(C)cccc2C)c(OC)c1.

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

The InChIKey is KQWATNIORYIOOL-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-6-34-26(32)23-18(4)28-27-30(12-13-36-27)25(23)19-10-11-20(21(14-19)33-5)35-15-22(31)29-24-16(2)8-7-9-17(24)3/h7-14,25H,6,15H2,1-5H3,(H,29,31)/t25-/m0/s1.

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

ethyl (5S)-5-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 507.61 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126380026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).