ethyl (5S)-5-(4-chlorophenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H24ClN3O4S — CID 98385298

About ethyl (5S)-5-(4-chlorophenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-5-(4-chlorophenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98385298) has the molecular formula C28H24ClN3O4S and a molecular weight of 534.04 g/mol. Its IUPAC name is ethyl (5S)-5-(4-chlorophenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-(4-chlorophenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98385298
• Molecular Formula: C28H24ClN3O4S
• Molecular Weight: 534.04 g/mol
• Exact Mass: 533.12
• IUPAC Name: ethyl (5S)-5-(4-chlorophenyl)-3-[2-(furan-2-ylmethylamino)-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)NCc3ccco3)N2[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C28H24ClN3O4S/c1-2-35-27(34)24-25(18-7-4-3-5-8-18)31-28-32(26(24)19-10-12-20(29)13-11-19)21(17-37-28)15-23(33)30-16-22-9-6-14-36-22/h3-14,17,26H,2,15-16H2,1H3,(H,30,33)/t26-/m0/s1
• InChIKey: MEFQIIFEDOZDRI-SANMLTNESA-N
• XLogP: 5.91
• TPSA: 84.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.04
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-(4-chlorophenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5S)-5-(4-chlorophenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98385298) is ethyl (5S)-5-(4-chlorophenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5S)-5-(4-chlorophenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5S)-5-(4-chlorophenyl)-3-[2-(furan-2-ylmethylamino)-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)NCc3ccco3)N2[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of ethyl (5S)-5-(4-chlorophenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is MEFQIIFEDOZDRI-SANMLTNESA-N. The full InChI is InChI=1S/C28H24ClN3O4S/c1-2-35-27(34)24-25(18-7-4-3-5-8-18)31-28-32(26(24)19-10-12-20(29)13-11-19)21(17-37-28)15-23(33)30-16-22-9-6-14-36-22/h3-14,17,26H,2,15-16H2,1H3,(H,30,33)/t26-/m0/s1.

What are the key properties of ethyl (5S)-5-(4-chlorophenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5S)-5-(4-chlorophenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 534.04 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(4-chlorophenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98385298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).