benzyl (5S)-5-(2-chlorophenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H28ClN3O3S — CID 98204076

About benzyl (5S)-5-(2-chlorophenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

benzyl (5S)-5-(2-chlorophenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98204076) has the molecular formula C27H28ClN3O3S and a molecular weight of 510.06 g/mol. Its IUPAC name is benzyl (5S)-5-(2-chlorophenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl (5S)-5-(2-chlorophenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98204076
• Molecular Formula: C27H28ClN3O3S
• Molecular Weight: 510.06 g/mol
• Exact Mass: 509.15
• IUPAC Name: benzyl (5S)-5-(2-chlorophenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2Cl)N2C(CC(=O)NCC(C)C)=CSC2=N1
• InChI: InChI=1S/C27H28ClN3O3S/c1-17(2)14-29-23(32)13-20-16-35-27-30-18(3)24(26(33)34-15-19-9-5-4-6-10-19)25(31(20)27)21-11-7-8-12-22(21)28/h4-12,16-17,25H,13-15H2,1-3H3,(H,29,32)/t25-/m1/s1
• InChIKey: QRNGRKFZUCOVJA-RUZDIDTESA-N
• XLogP: 5.82
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.06
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of benzyl (5S)-5-(2-chlorophenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98204076) is benzyl (5S)-5-(2-chlorophenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for benzyl (5S)-5-(2-chlorophenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2Cl)N2C(CC(=O)NCC(C)C)=CSC2=N1.

What is the InChIKey of benzyl (5S)-5-(2-chlorophenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is QRNGRKFZUCOVJA-RUZDIDTESA-N. The full InChI is InChI=1S/C27H28ClN3O3S/c1-17(2)14-29-23(32)13-20-16-35-27-30-18(3)24(26(33)34-15-19-9-5-4-6-10-19)25(31(20)27)21-11-7-8-12-22(21)28/h4-12,16-17,25H,13-15H2,1-3H3,(H,29,32)/t25-/m1/s1.

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

benzyl (5S)-5-(2-chlorophenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 510.06 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (5S)-5-(2-chlorophenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98204076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).