ethyl (5R)-2-[[2-[2-(benzylamino)-2-oxoethoxy]phenyl]methylidene]-5-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H31N3O7S — CID 129442588

About ethyl (5R)-2-[[2-[2-(benzylamino)-2-oxoethoxy]phenyl]methylidene]-5-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5R)-2-[[2-[2-(benzylamino)-2-oxoethoxy]phenyl]methylidene]-5-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129442588) has the molecular formula C33H31N3O7S and a molecular weight of 613.69 g/mol. Its IUPAC name is ethyl (5R)-2-[[2-[2-(benzylamino)-2-oxoethoxy]phenyl]methylidene]-5-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-2-[[2-[2-(benzylamino)-2-oxoethoxy]phenyl]methylidene]-5-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129442588
• Molecular Formula: C33H31N3O7S
• Molecular Weight: 613.69 g/mol
• Exact Mass: 613.19
• IUPAC Name: ethyl (5R)-2-[[2-[2-(benzylamino)-2-oxoethoxy]phenyl]methylidene]-5-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3OCC(=O)NCc3ccccc3)c(=O)n2[C@@H]1c1ccc(O)c(OC)c1
• InChI: InChI=1S/C33H31N3O7S/c1-4-42-32(40)29-20(2)35-33-36(30(29)23-14-15-24(37)26(16-23)41-3)31(39)27(44-33)17-22-12-8-9-13-25(22)43-19-28(38)34-18-21-10-6-5-7-11-21/h5-17,30,37H,4,18-19H2,1-3H3,(H,34,38)/t30-/m1/s1
• InChIKey: HSKCWRCMVNKTIW-SSEXGKCCSA-N
• XLogP: 3.21
• TPSA: 128.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.69
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-2-[[2-[2-(benzylamino)-2-oxoethoxy]phenyl]methylidene]-5-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5R)-2-[[2-[2-(benzylamino)-2-oxoethoxy]phenyl]methylidene]-5-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129442588) is ethyl (5R)-2-[[2-[2-(benzylamino)-2-oxoethoxy]phenyl]methylidene]-5-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5R)-2-[[2-[2-(benzylamino)-2-oxoethoxy]phenyl]methylidene]-5-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5R)-2-[[2-[2-(benzylamino)-2-oxoethoxy]phenyl]methylidene]-5-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3OCC(=O)NCc3ccccc3)c(=O)n2[C@@H]1c1ccc(O)c(OC)c1.

What is the InChIKey of ethyl (5R)-2-[[2-[2-(benzylamino)-2-oxoethoxy]phenyl]methylidene]-5-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is HSKCWRCMVNKTIW-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H31N3O7S/c1-4-42-32(40)29-20(2)35-33-36(30(29)23-14-15-24(37)26(16-23)41-3)31(39)27(44-33)17-22-12-8-9-13-25(22)43-19-28(38)34-18-21-10-6-5-7-11-21/h5-17,30,37H,4,18-19H2,1-3H3,(H,34,38)/t30-/m1/s1.

What are the key properties of ethyl (5R)-2-[[2-[2-(benzylamino)-2-oxoethoxy]phenyl]methylidene]-5-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5R)-2-[[2-[2-(benzylamino)-2-oxoethoxy]phenyl]methylidene]-5-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 613.69 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-2-[[2-[2-(benzylamino)-2-oxoethoxy]phenyl]methylidene]-5-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129442588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).