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

C25H24ClN3O5S — CID 126385926

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

ethyl (5R)-5-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126385926) has the molecular formula C25H24ClN3O5S and a molecular weight of 514.00 g/mol. Its IUPAC name is ethyl (5R)-5-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-5-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126385926
• Molecular Formula: C25H24ClN3O5S
• Molecular Weight: 514.00 g/mol
• Exact Mass: 513.11
• IUPAC Name: ethyl (5R)-5-[4-[2-(2-chloroanilino)-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)Nc2ccccc2Cl)c(OC)c1
• InChI: InChI=1S/C25H24ClN3O5S/c1-4-33-24(31)22-15(2)27-25-29(11-12-35-25)23(22)16-9-10-19(20(13-16)32-3)34-14-21(30)28-18-8-6-5-7-17(18)26/h5-13,23H,4,14H2,1-3H3,(H,28,30)/t23-/m1/s1
• InChIKey: GJOUUNCGAXODEC-HSZRJFAPSA-N
• XLogP: 5.13
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.00
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (5R)-5-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126385926) is ethyl (5R)-5-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5R)-5-[4-[2-(2-chloroanilino)-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)Nc2ccccc2Cl)c(OC)c1.

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

The InChIKey is GJOUUNCGAXODEC-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H24ClN3O5S/c1-4-33-24(31)22-15(2)27-25-29(11-12-35-25)23(22)16-9-10-19(20(13-16)32-3)34-14-21(30)28-18-8-6-5-7-17(18)26/h5-13,23H,4,14H2,1-3H3,(H,28,30)/t23-/m1/s1.

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

ethyl (5R)-5-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 514.00 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-5-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126385926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).