benzyl 5-(3-chlorophenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H31ClN4O4S — CID 42830018

About benzyl 5-(3-chlorophenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

benzyl 5-(3-chlorophenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42830018) has the molecular formula C29H31ClN4O4S and a molecular weight of 567.11 g/mol. Its IUPAC name is benzyl 5-(3-chlorophenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 5-(3-chlorophenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42830018
• Molecular Formula: C29H31ClN4O4S
• Molecular Weight: 567.11 g/mol
• Exact Mass: 566.18
• IUPAC Name: benzyl 5-(3-chlorophenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)C(c2cccc(Cl)c2)N2C(CC(=O)NCCN3CCOCC3)=CSC2=N1
• InChI: InChI=1S/C29H31ClN4O4S/c1-20-26(28(36)38-18-21-6-3-2-4-7-21)27(22-8-5-9-23(30)16-22)34-24(19-39-29(34)32-20)17-25(35)31-10-11-33-12-14-37-15-13-33/h2-9,16,19,27H,10-15,17-18H2,1H3,(H,31,35)
• InChIKey: QJHCHASILXIGJK-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 83.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.11
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(3-chlorophenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of benzyl 5-(3-chlorophenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42830018) is benzyl 5-(3-chlorophenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for benzyl 5-(3-chlorophenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for benzyl 5-(3-chlorophenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2cccc(Cl)c2)N2C(CC(=O)NCCN3CCOCC3)=CSC2=N1.

What is the InChIKey of benzyl 5-(3-chlorophenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is QJHCHASILXIGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O4S/c1-20-26(28(36)38-18-21-6-3-2-4-7-21)27(22-8-5-9-23(30)16-22)34-24(19-39-29(34)32-20)17-25(35)31-10-11-33-12-14-37-15-13-33/h2-9,16,19,27H,10-15,17-18H2,1H3,(H,31,35).

What are the key properties of benzyl 5-(3-chlorophenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

benzyl 5-(3-chlorophenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 567.11 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-(3-chlorophenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42830018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).