tert-butyl (5S)-5-(4-chlorophenyl)-3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C23H28ClN3O3S — CID 98294004

About tert-butyl (5S)-5-(4-chlorophenyl)-3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

tert-butyl (5S)-5-(4-chlorophenyl)-3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98294004) has the molecular formula C23H28ClN3O3S and a molecular weight of 462.02 g/mol. Its IUPAC name is tert-butyl (5S)-5-(4-chlorophenyl)-3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5S)-5-(4-chlorophenyl)-3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98294004
• Molecular Formula: C23H28ClN3O3S
• Molecular Weight: 462.02 g/mol
• Exact Mass: 461.15
• IUPAC Name: tert-butyl (5S)-5-(4-chlorophenyl)-3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCN(C)C(=O)CC1=CSC2=NC(C)=C(C(=O)OC(C)(C)C)[C@H](c3ccc(Cl)cc3)N12
• InChI: InChI=1S/C23H28ClN3O3S/c1-7-26(6)18(28)12-17-13-31-22-25-14(2)19(21(29)30-23(3,4)5)20(27(17)22)15-8-10-16(24)11-9-15/h8-11,13,20H,7,12H2,1-6H3/t20-/m0/s1
• InChIKey: HPBLEZIWZWFGCD-FQEVSTJZSA-N
• XLogP: 5.12
• TPSA: 62.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.02
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-(4-chlorophenyl)-3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of tert-butyl (5S)-5-(4-chlorophenyl)-3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98294004) is tert-butyl (5S)-5-(4-chlorophenyl)-3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for tert-butyl (5S)-5-(4-chlorophenyl)-3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for tert-butyl (5S)-5-(4-chlorophenyl)-3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCN(C)C(=O)CC1=CSC2=NC(C)=C(C(=O)OC(C)(C)C)[C@H](c3ccc(Cl)cc3)N12.

What is the InChIKey of tert-butyl (5S)-5-(4-chlorophenyl)-3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is HPBLEZIWZWFGCD-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28ClN3O3S/c1-7-26(6)18(28)12-17-13-31-22-25-14(2)19(21(29)30-23(3,4)5)20(27(17)22)15-8-10-16(24)11-9-15/h8-11,13,20H,7,12H2,1-6H3/t20-/m0/s1.

What are the key properties of tert-butyl (5S)-5-(4-chlorophenyl)-3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

tert-butyl (5S)-5-(4-chlorophenyl)-3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 462.02 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5S)-5-(4-chlorophenyl)-3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98294004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).