ethyl (2Z)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H23Br2ClN2O4S — CID 6144526

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

ethyl (2Z)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6144526) has the molecular formula C30H23Br2ClN2O4S and a molecular weight of 702.85 g/mol. Its IUPAC name is ethyl (2Z)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6144526
• Molecular Formula: C30H23Br2ClN2O4S
• Molecular Weight: 702.85 g/mol
• Exact Mass: 699.94
• IUPAC Name: ethyl (2Z)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCc4ccccc4)c(Br)c3)c(=O)n2C1c1ccc(Cl)cc1
• InChI: InChI=1S/C30H23Br2ClN2O4S/c1-3-38-29(37)25-17(2)34-30-35(26(25)20-9-11-21(33)12-10-20)28(36)24(40-30)15-19-13-22(31)27(23(32)14-19)39-16-18-7-5-4-6-8-18/h4-15,26H,3,16H2,1-2H3/b24-15-
• InChIKey: AEWKCYMAVBXMLV-IWIPYMOSSA-N
• XLogP: 6.56
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.85
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6144526) is ethyl (2Z)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCc4ccccc4)c(Br)c3)c(=O)n2C1c1ccc(Cl)cc1.

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

The InChIKey is AEWKCYMAVBXMLV-IWIPYMOSSA-N. The full InChI is InChI=1S/C30H23Br2ClN2O4S/c1-3-38-29(37)25-17(2)34-30-35(26(25)20-9-11-21(33)12-10-20)28(36)24(40-30)15-19-13-22(31)27(23(32)14-19)39-16-18-7-5-4-6-8-18/h4-15,26H,3,16H2,1-2H3/b24-15-.

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

ethyl (2Z)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 702.85 g/mol, XLogP of 6.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6144526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).