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

C28H31N3O4S — CID 42827584

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

ethyl 3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42827584) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is ethyl 3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42827584
• Molecular Formula: C28H31N3O4S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.20
• IUPAC Name: ethyl 3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N(CC)CC)N2C1c1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C28H31N3O4S/c1-5-30(6-2)24(32)17-21-18-36-28-29-19(4)25(27(33)34-7-3)26(31(21)28)20-12-11-15-23(16-20)35-22-13-9-8-10-14-22/h8-16,18,26H,5-7,17H2,1-4H3
• InChIKey: QYEXZWNMTBKKKJ-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 71.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42827584) is ethyl 3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N(CC)CC)N2C1c1cccc(Oc2ccccc2)c1.

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

The InChIKey is QYEXZWNMTBKKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-5-30(6-2)24(32)17-21-18-36-28-29-19(4)25(27(33)34-7-3)26(31(21)28)20-12-11-15-23(16-20)35-22-13-9-8-10-14-22/h8-16,18,26H,5-7,17H2,1-4H3.

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

ethyl 3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 505.64 g/mol, XLogP of 5.88, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42827584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).