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

C31H25Cl3N2O5S — CID 6181585

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

ethyl (2Z)-2-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6181585) has the molecular formula C31H25Cl3N2O5S and a molecular weight of 643.98 g/mol. Its IUPAC name is ethyl (2Z)-2-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6181585
• Molecular Formula: C31H25Cl3N2O5S
• Molecular Weight: 643.98 g/mol
• Exact Mass: 642.05
• IUPAC Name: ethyl (2Z)-2-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(COc4c(Cl)cc(Cl)cc4Cl)c3)c(=O)n2C1c1ccccc1
• InChI: InChI=1S/C31H25Cl3N2O5S/c1-4-40-30(38)26-17(2)35-31-36(27(26)19-8-6-5-7-9-19)29(37)25(42-31)13-18-10-11-24(39-3)20(12-18)16-41-28-22(33)14-21(32)15-23(28)34/h5-15,27H,4,16H2,1-3H3/b25-13-
• InChIKey: HHHKQIMAIQEMDG-MXAYSNPKSA-N
• XLogP: 6.35
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.98
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-2-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6181585) is ethyl (2Z)-2-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-2-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(COc4c(Cl)cc(Cl)cc4Cl)c3)c(=O)n2C1c1ccccc1.

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

The InChIKey is HHHKQIMAIQEMDG-MXAYSNPKSA-N. The full InChI is InChI=1S/C31H25Cl3N2O5S/c1-4-40-30(38)26-17(2)35-31-36(27(26)19-8-6-5-7-9-19)29(37)25(42-31)13-18-10-11-24(39-3)20(12-18)16-41-28-22(33)14-21(32)15-23(28)34/h5-15,27H,4,16H2,1-3H3/b25-13-.

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

ethyl (2Z)-2-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 643.98 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6181585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).