ethyl (2E,5R)-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H26Cl2N2O4S — CID 126153036

About ethyl (2E,5R)-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126153036) has the molecular formula C34H26Cl2N2O4S and a molecular weight of 629.57 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126153036
• Molecular Formula: C34H26Cl2N2O4S
• Molecular Weight: 629.57 g/mol
• Exact Mass: 628.10
• IUPAC Name: ethyl (2E,5R)-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCc3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1cccc2ccccc12
• InChI: InChI=1S/C34H26Cl2N2O4S/c1-3-41-33(40)30-20(2)37-34-38(31(30)26-13-8-11-21-9-4-6-12-25(21)26)32(39)29(43-34)17-22-10-5-7-14-28(22)42-19-23-15-16-24(35)18-27(23)36/h4-18,31H,3,19H2,1-2H3/b29-17+/t31-/m1/s1
• InChIKey: UARABYGKNSIYMD-SELCLYCASA-N
• XLogP: 6.84
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.57
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126153036) is ethyl (2E,5R)-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCc3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1cccc2ccccc12.

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

The InChIKey is UARABYGKNSIYMD-SELCLYCASA-N. The full InChI is InChI=1S/C34H26Cl2N2O4S/c1-3-41-33(40)30-20(2)37-34-38(31(30)26-13-8-11-21-9-4-6-12-25(21)26)32(39)29(43-34)17-22-10-5-7-14-28(22)42-19-23-15-16-24(35)18-27(23)36/h4-18,31H,3,19H2,1-2H3/b29-17+/t31-/m1/s1.

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

ethyl (2E,5R)-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 629.57 g/mol, XLogP of 6.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126153036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).