ethyl (2Z,5R)-2-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-5-(4-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H35N3O5S — CID 40736682

About ethyl (2Z,5R)-2-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-5-(4-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-5-(4-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 40736682) has the molecular formula C33H35N3O5S and a molecular weight of 585.73 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-5-(4-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-5-(4-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 40736682
• Molecular Formula: C33H35N3O5S
• Molecular Weight: 585.73 g/mol
• Exact Mass: 585.23
• IUPAC Name: ethyl (2Z,5R)-2-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-5-(4-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(C[C@@H]4CCCO4)c3C)c(=O)n2[C@@H]1c1ccc(OC)c2ccccc12
• InChI: InChI=1S/C33H35N3O5S/c1-6-40-32(38)29-20(3)34-33-36(30(29)26-13-14-27(39-5)25-12-8-7-11-24(25)26)31(37)28(42-33)17-22-16-19(2)35(21(22)4)18-23-10-9-15-41-23/h7-8,11-14,16-17,23,30H,6,9-10,15,18H2,1-5H3/b28-17-/t23-,30+/m0/s1
• InChIKey: VDNCYGPQKFPLBV-LRYZVRDESA-N
• XLogP: 4.56
• TPSA: 84.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.73
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-5-(4-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-5-(4-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 40736682) is ethyl (2Z,5R)-2-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-5-(4-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-2-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-5-(4-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-2-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-5-(4-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(C[C@@H]4CCCO4)c3C)c(=O)n2[C@@H]1c1ccc(OC)c2ccccc12.

What is the InChIKey of ethyl (2Z,5R)-2-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-5-(4-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is VDNCYGPQKFPLBV-LRYZVRDESA-N. The full InChI is InChI=1S/C33H35N3O5S/c1-6-40-32(38)29-20(3)34-33-36(30(29)26-13-14-27(39-5)25-12-8-7-11-24(25)26)31(37)28(42-33)17-22-16-19(2)35(21(22)4)18-23-10-9-15-41-23/h7-8,11-14,16-17,23,30H,6,9-10,15,18H2,1-5H3/b28-17-/t23-,30+/m0/s1.

What are the key properties of ethyl (2Z,5R)-2-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-5-(4-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-2-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-5-(4-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 585.73 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-5-(4-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 40736682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).