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

C32H30ClN3O4S — CID 2861503

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

ethyl 2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2861503) has the molecular formula C32H30ClN3O4S and a molecular weight of 588.13 g/mol. Its IUPAC name is ethyl 2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2861503
• Molecular Formula: C32H30ClN3O4S
• Molecular Weight: 588.13 g/mol
• Exact Mass: 587.16
• IUPAC Name: ethyl 2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3OCc3ccccc3Cl)c(=O)n2C1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C32H30ClN3O4S/c1-5-39-31(38)28-20(2)34-32-36(29(28)21-14-16-24(17-15-21)35(3)4)30(37)27(41-32)18-22-10-7-9-13-26(22)40-19-23-11-6-8-12-25(23)33/h6-18,29H,5,19H2,1-4H3
• InChIKey: TXUIXKLPEYWXEA-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 73.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.13
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2861503) is ethyl 2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3OCc3ccccc3Cl)c(=O)n2C1c1ccc(N(C)C)cc1.

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

The InChIKey is TXUIXKLPEYWXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN3O4S/c1-5-39-31(38)28-20(2)34-32-36(29(28)21-14-16-24(17-15-21)35(3)4)30(37)27(41-32)18-22-10-7-9-13-26(22)40-19-23-11-6-8-12-25(23)33/h6-18,29H,5,19H2,1-4H3.

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

ethyl 2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 588.13 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2861503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).