ethyl (2Z,5S)-5-(2,7-dimethoxynaphthalen-1-yl)-7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C42H35N3O5S — CID 99667817

About ethyl (2Z,5S)-5-(2,7-dimethoxynaphthalen-1-yl)-7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-5-(2,7-dimethoxynaphthalen-1-yl)-7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 99667817) has the molecular formula C42H35N3O5S and a molecular weight of 693.83 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(2,7-dimethoxynaphthalen-1-yl)-7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-(2,7-dimethoxynaphthalen-1-yl)-7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 99667817
• Molecular Formula: C42H35N3O5S
• Molecular Weight: 693.83 g/mol
• Exact Mass: 693.23
• IUPAC Name: ethyl (2Z,5S)-5-(2,7-dimethoxynaphthalen-1-yl)-7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(Cc4cccc5ccccc45)c4ccccc34)c(=O)n2[C@H]1c1c(OC)ccc2ccc(OC)cc12
• InChI: InChI=1S/C42H35N3O5S/c1-5-50-41(47)37-25(2)43-42-45(39(37)38-33-22-30(48-3)19-17-27(33)18-20-35(38)49-4)40(46)36(51-42)21-29-24-44(34-16-9-8-15-32(29)34)23-28-13-10-12-26-11-6-7-14-31(26)28/h6-22,24,39H,5,23H2,1-4H3/b36-21-/t39-/m1/s1
• InChIKey: JCRUYNPNKFACGH-NNBURJCPSA-N
• XLogP: 7.12
• TPSA: 84.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.83
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-5-(2,7-dimethoxynaphthalen-1-yl)-7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-5-(2,7-dimethoxynaphthalen-1-yl)-7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 99667817) is ethyl (2Z,5S)-5-(2,7-dimethoxynaphthalen-1-yl)-7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-5-(2,7-dimethoxynaphthalen-1-yl)-7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-5-(2,7-dimethoxynaphthalen-1-yl)-7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(Cc4cccc5ccccc45)c4ccccc34)c(=O)n2[C@H]1c1c(OC)ccc2ccc(OC)cc12.

What is the InChIKey of ethyl (2Z,5S)-5-(2,7-dimethoxynaphthalen-1-yl)-7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is JCRUYNPNKFACGH-NNBURJCPSA-N. The full InChI is InChI=1S/C42H35N3O5S/c1-5-50-41(47)37-25(2)43-42-45(39(37)38-33-22-30(48-3)19-17-27(33)18-20-35(38)49-4)40(46)36(51-42)21-29-24-44(34-16-9-8-15-32(29)34)23-28-13-10-12-26-11-6-7-14-31(26)28/h6-22,24,39H,5,23H2,1-4H3/b36-21-/t39-/m1/s1.

What are the key properties of ethyl (2Z,5S)-5-(2,7-dimethoxynaphthalen-1-yl)-7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5S)-5-(2,7-dimethoxynaphthalen-1-yl)-7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 693.83 g/mol, XLogP of 7.12, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(2,7-dimethoxynaphthalen-1-yl)-7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 99667817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).