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

C28H28Cl2N2O5S — CID 6120397

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

methyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6120397) has the molecular formula C28H28Cl2N2O5S and a molecular weight of 575.51 g/mol. Its IUPAC name is methyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6120397
• Molecular Formula: C28H28Cl2N2O5S
• Molecular Weight: 575.51 g/mol
• Exact Mass: 574.11
• IUPAC Name: methyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2C1c1ccc(OCCC(C)C)c(OC)c1
• InChI: InChI=1S/C28H28Cl2N2O5S/c1-15(2)10-11-37-21-9-7-18(12-22(21)35-4)25-24(27(34)36-5)16(3)31-28-32(25)26(33)23(38-28)13-17-6-8-19(29)14-20(17)30/h6-9,12-15,25H,10-11H2,1-5H3/b23-13-
• InChIKey: AXBYKFKGWYBKOT-QRVIBDJDSA-N
• XLogP: 5.15
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.51
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6120397) is methyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2C1c1ccc(OCCC(C)C)c(OC)c1.

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

The InChIKey is AXBYKFKGWYBKOT-QRVIBDJDSA-N. The full InChI is InChI=1S/C28H28Cl2N2O5S/c1-15(2)10-11-37-21-9-7-18(12-22(21)35-4)25-24(27(34)36-5)16(3)31-28-32(25)26(33)23(38-28)13-17-6-8-19(29)14-20(17)30/h6-9,12-15,25H,10-11H2,1-5H3/b23-13-.

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

methyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 575.51 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6120397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).