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

C31H26Cl2N2O5S — CID 98119349

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

ethyl (2Z,5R)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98119349) has the molecular formula C31H26Cl2N2O5S and a molecular weight of 609.53 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98119349
• Molecular Formula: C31H26Cl2N2O5S
• Molecular Weight: 609.53 g/mol
• Exact Mass: 608.09
• IUPAC Name: ethyl (2Z,5R)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccc(Cl)cc4Cl)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C31H26Cl2N2O5S/c1-4-39-30(37)27-18(2)34-31-35(28(27)20-9-12-23(38-3)13-10-20)29(36)26(41-31)15-19-6-5-7-24(14-19)40-17-21-8-11-22(32)16-25(21)33/h5-16,28H,4,17H2,1-3H3/b26-15-/t28-/m1/s1
• InChIKey: SXFARDKTQMFORF-UPWSPCOFSA-N
• XLogP: 5.69
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.53
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98119349) is ethyl (2Z,5R)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccc(Cl)cc4Cl)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1.

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

The InChIKey is SXFARDKTQMFORF-UPWSPCOFSA-N. The full InChI is InChI=1S/C31H26Cl2N2O5S/c1-4-39-30(37)27-18(2)34-31-35(28(27)20-9-12-23(38-3)13-10-20)29(36)26(41-31)15-19-6-5-7-24(14-19)40-17-21-8-11-22(32)16-25(21)33/h5-16,28H,4,17H2,1-3H3/b26-15-/t28-/m1/s1.

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

ethyl (2Z,5R)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 609.53 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98119349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).