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

C30H26ClN3O3S — CID 42828872

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

benzyl 3-[2-(benzylamino)-2-oxoethyl]-5-(2-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42828872) has the molecular formula C30H26ClN3O3S and a molecular weight of 544.08 g/mol. Its IUPAC name is benzyl 3-[2-(benzylamino)-2-oxoethyl]-5-(2-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[2-(benzylamino)-2-oxoethyl]-5-(2-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42828872
• Molecular Formula: C30H26ClN3O3S
• Molecular Weight: 544.08 g/mol
• Exact Mass: 543.14
• IUPAC Name: benzyl 3-[2-(benzylamino)-2-oxoethyl]-5-(2-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2Cl)N2C(CC(=O)NCc3ccccc3)=CSC2=N1
• InChI: InChI=1S/C30H26ClN3O3S/c1-20-27(29(36)37-18-22-12-6-3-7-13-22)28(24-14-8-9-15-25(24)31)34-23(19-38-30(34)33-20)16-26(35)32-17-21-10-4-2-5-11-21/h2-15,19,28H,16-18H2,1H3,(H,32,35)
• InChIKey: JMAXGICUICOVMK-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.08
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of benzyl 3-[2-(benzylamino)-2-oxoethyl]-5-(2-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42828872) is benzyl 3-[2-(benzylamino)-2-oxoethyl]-5-(2-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for benzyl 3-[2-(benzylamino)-2-oxoethyl]-5-(2-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2Cl)N2C(CC(=O)NCc3ccccc3)=CSC2=N1.

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

The InChIKey is JMAXGICUICOVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3O3S/c1-20-27(29(36)37-18-22-12-6-3-7-13-22)28(24-14-8-9-15-25(24)31)34-23(19-38-30(34)33-20)16-26(35)32-17-21-10-4-2-5-11-21/h2-15,19,28H,16-18H2,1H3,(H,32,35).

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

benzyl 3-[2-(benzylamino)-2-oxoethyl]-5-(2-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 544.08 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[2-(benzylamino)-2-oxoethyl]-5-(2-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42828872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).