ethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-chlorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H28ClN3O3S — CID 42831052

About ethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-chlorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-chlorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42831052) has the molecular formula C27H28ClN3O3S and a molecular weight of 510.06 g/mol. Its IUPAC name is ethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-chlorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-chlorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42831052
• Molecular Formula: C27H28ClN3O3S
• Molecular Weight: 510.06 g/mol
• Exact Mass: 509.15
• IUPAC Name: ethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-chlorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)NC(C)CC)N2C1c1cccc(Cl)c1
• InChI: InChI=1S/C27H28ClN3O3S/c1-4-17(3)29-22(32)15-21-16-35-27-30-24(18-10-7-6-8-11-18)23(26(33)34-5-2)25(31(21)27)19-12-9-13-20(28)14-19/h6-14,16-17,25H,4-5,15H2,1-3H3,(H,29,32)
• InChIKey: HIYJVIAEDUEZEU-UHFFFAOYSA-N
• XLogP: 5.92
• 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	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-chlorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-chlorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42831052) is ethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-chlorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-chlorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-chlorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)NC(C)CC)N2C1c1cccc(Cl)c1.

What is the InChIKey of ethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-chlorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is HIYJVIAEDUEZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O3S/c1-4-17(3)29-22(32)15-21-16-35-27-30-24(18-10-7-6-8-11-18)23(26(33)34-5-2)25(31(21)27)19-12-9-13-20(28)14-19/h6-14,16-17,25H,4-5,15H2,1-3H3,(H,29,32).

What are the key properties of ethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-chlorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-chlorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 510.06 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-chlorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42831052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).