ethyl (2E,5S)-2-[[1-[(4-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C39H36N4O7S — CID 126045340

About ethyl (2E,5S)-2-[[1-[(4-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[[1-[(4-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126045340) has the molecular formula C39H36N4O7S and a molecular weight of 704.80 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[1-[(4-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[[1-[(4-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126045340
• Molecular Formula: C39H36N4O7S
• Molecular Weight: 704.80 g/mol
• Exact Mass: 704.23
• IUPAC Name: ethyl (2E,5S)-2-[[1-[(4-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)n(Cc4ccc(C#N)cc4)c4ccccc34)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1
• InChI: InChI=1S/C39H36N4O7S/c1-6-48-32-18-27(16-17-31(32)50-22-34(44)47-5)36-35(38(46)49-7-2)23(3)41-39-43(36)37(45)33(51-39)19-29-24(4)42(30-11-9-8-10-28(29)30)21-26-14-12-25(20-40)13-15-26/h8-19,36H,6-7,21-22H2,1-5H3/b33-19+/t36-/m0/s1
• InChIKey: FWHLIAGGBDYOFC-ONUQRGFXSA-N
• XLogP: 4.93
• TPSA: 134.14 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.80
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[[1-[(4-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-2-[[1-[(4-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126045340) is ethyl (2E,5S)-2-[[1-[(4-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-2-[[1-[(4-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-2-[[1-[(4-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)n(Cc4ccc(C#N)cc4)c4ccccc34)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1.

What is the InChIKey of ethyl (2E,5S)-2-[[1-[(4-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is FWHLIAGGBDYOFC-ONUQRGFXSA-N. The full InChI is InChI=1S/C39H36N4O7S/c1-6-48-32-18-27(16-17-31(32)50-22-34(44)47-5)36-35(38(46)49-7-2)23(3)41-39-43(36)37(45)33(51-39)19-29-24(4)42(30-11-9-8-10-28(29)30)21-26-14-12-25(20-40)13-15-26/h8-19,36H,6-7,21-22H2,1-5H3/b33-19+/t36-/m0/s1.

What are the key properties of ethyl (2E,5S)-2-[[1-[(4-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-2-[[1-[(4-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 704.80 g/mol, XLogP of 4.93, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[[1-[(4-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126045340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).