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

C20H22ClN3O3S — CID 42828019

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

ethyl 5-(3-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42828019) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is ethyl 5-(3-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(3-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42828019
• Molecular Formula: C20H22ClN3O3S
• Molecular Weight: 419.93 g/mol
• Exact Mass: 419.11
• IUPAC Name: ethyl 5-(3-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCNC(=O)CC1=CSC2=NC(C)=C(C(=O)OCC)C(c3cccc(Cl)c3)N12
• InChI: InChI=1S/C20H22ClN3O3S/c1-4-22-16(25)10-15-11-28-20-23-12(3)17(19(26)27-5-2)18(24(15)20)13-7-6-8-14(21)9-13/h6-9,11,18H,4-5,10H2,1-3H3,(H,22,25)
• InChIKey: QUGVTLLPSIACST-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.93
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 5-(3-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42828019) is ethyl 5-(3-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 5-(3-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCNC(=O)CC1=CSC2=NC(C)=C(C(=O)OCC)C(c3cccc(Cl)c3)N12.

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

The InChIKey is QUGVTLLPSIACST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S/c1-4-22-16(25)10-15-11-28-20-23-12(3)17(19(26)27-5-2)18(24(15)20)13-7-6-8-14(21)9-13/h6-9,11,18H,4-5,10H2,1-3H3,(H,22,25).

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

ethyl 5-(3-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 419.93 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(3-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42828019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).