(2E,5R)-2-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C42H45N3O5S — CID 126111955

About (2E,5R)-2-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5R)-2-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126111955) has the molecular formula C42H45N3O5S and a molecular weight of 703.90 g/mol. Its IUPAC name is (2E,5R)-2-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5R)-2-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126111955
• Molecular Formula: C42H45N3O5S
• Molecular Weight: 703.90 g/mol
• Exact Mass: 703.31
• IUPAC Name: (2E,5R)-2-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(=O)N(CC)CC)=C(C)N=3)ccc1OCc1c(C)cc(C)cc1C
• InChI: InChI=1S/C42H45N3O5S/c1-9-44(10-2)41(47)37-28(7)43-42-45(39(37)38-31-15-13-12-14-30(31)17-19-34(38)48-8)40(46)36(51-42)23-29-16-18-33(35(22-29)49-11-3)50-24-32-26(5)20-25(4)21-27(32)6/h12-23,39H,9-11,24H2,1-8H3/b36-23+/t39-/m0/s1
• InChIKey: NPMLYHQYFDPTOR-ADSYPPDKSA-N
• XLogP: 7.17
• TPSA: 82.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.90
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-2-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5R)-2-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126111955) is (2E,5R)-2-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5R)-2-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5R)-2-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(=O)N(CC)CC)=C(C)N=3)ccc1OCc1c(C)cc(C)cc1C.

What is the InChIKey of (2E,5R)-2-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is NPMLYHQYFDPTOR-ADSYPPDKSA-N. The full InChI is InChI=1S/C42H45N3O5S/c1-9-44(10-2)41(47)37-28(7)43-42-45(39(37)38-31-15-13-12-14-30(31)17-19-34(38)48-8)40(46)36(51-42)23-29-16-18-33(35(22-29)49-11-3)50-24-32-26(5)20-25(4)21-27(32)6/h12-23,39H,9-11,24H2,1-8H3/b36-23+/t39-/m0/s1.

What are the key properties of (2E,5R)-2-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5R)-2-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 703.90 g/mol, XLogP of 7.17, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5R)-2-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126111955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).