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

C27H29ClN4O3S — CID 42831057

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

ethyl 5-(3-chlorophenyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42831057) has the molecular formula C27H29ClN4O3S and a molecular weight of 525.07 g/mol. Its IUPAC name is ethyl 5-(3-chlorophenyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(3-chlorophenyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42831057
• Molecular Formula: C27H29ClN4O3S
• Molecular Weight: 525.07 g/mol
• Exact Mass: 524.16
• IUPAC Name: ethyl 5-(3-chlorophenyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)NCCN(C)C)N2C1c1cccc(Cl)c1
• InChI: InChI=1S/C27H29ClN4O3S/c1-4-35-26(34)23-24(18-9-6-5-7-10-18)30-27-32(25(23)19-11-8-12-20(28)15-19)21(17-36-27)16-22(33)29-13-14-31(2)3/h5-12,15,17,25H,4,13-14,16H2,1-3H3,(H,29,33)
• InChIKey: KXIOPQXLFYAHFH-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 74.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.07
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 5-(3-chlorophenyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42831057) is ethyl 5-(3-chlorophenyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

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

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

The InChIKey is KXIOPQXLFYAHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O3S/c1-4-35-26(34)23-24(18-9-6-5-7-10-18)30-27-32(25(23)19-11-8-12-20(28)15-19)21(17-36-27)16-22(33)29-13-14-31(2)3/h5-12,15,17,25H,4,13-14,16H2,1-3H3,(H,29,33).

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

ethyl 5-(3-chlorophenyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 525.07 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(3-chlorophenyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42831057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).