ethyl 3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H33N3O3S — CID 42831552

About ethyl 3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42831552) has the molecular formula C29H33N3O3S and a molecular weight of 503.67 g/mol. Its IUPAC name is ethyl 3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42831552
• Molecular Formula: C29H33N3O3S
• Molecular Weight: 503.67 g/mol
• Exact Mass: 503.22
• IUPAC Name: ethyl 3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)N(C)CC)N2C1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C29H33N3O3S/c1-6-31(5)24(33)17-23-18-36-29-30-26(21-11-9-8-10-12-21)25(28(34)35-7-2)27(32(23)29)22-15-13-20(14-16-22)19(3)4/h8-16,18-19,27H,6-7,17H2,1-5H3
• InChIKey: SQXOFCARLNPJHX-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 62.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.67
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42831552) is ethyl 3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)N(C)CC)N2C1c1ccc(C(C)C)cc1.

What is the InChIKey of ethyl 3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is SQXOFCARLNPJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3S/c1-6-31(5)24(33)17-23-18-36-29-30-26(21-11-9-8-10-12-21)25(28(34)35-7-2)27(32(23)29)22-15-13-20(14-16-22)19(3)4/h8-16,18-19,27H,6-7,17H2,1-5H3.

What are the key properties of ethyl 3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 503.67 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42831552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).