ethyl (2Z,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H27BrN2O7S — CID 124556891

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

ethyl (2Z,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124556891) has the molecular formula C27H27BrN2O7S and a molecular weight of 603.49 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124556891
• Molecular Formula: C27H27BrN2O7S
• Molecular Weight: 603.49 g/mol
• Exact Mass: 602.07
• IUPAC Name: ethyl (2Z,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[(2,5-dimethoxyphenyl)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(OC)ccc3OC)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br
• InChI: InChI=1S/C27H27BrN2O7S/c1-7-37-26(32)23-14(2)29-27-30(24(23)17-12-20(35-5)21(36-6)13-18(17)28)25(31)22(38-27)11-15-10-16(33-3)8-9-19(15)34-4/h8-13,24H,7H2,1-6H3/b22-11-/t24-/m1/s1
• InChIKey: ZMVDKVWZTLMJPB-QJWUKVPRSA-N
• XLogP: 3.60
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.49
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124556891) is ethyl (2Z,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[(2,5-dimethoxyphenyl)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(OC)ccc3OC)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br.

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

The InChIKey is ZMVDKVWZTLMJPB-QJWUKVPRSA-N. The full InChI is InChI=1S/C27H27BrN2O7S/c1-7-37-26(32)23-14(2)29-27-30(24(23)17-12-20(35-5)21(36-6)13-18(17)28)25(31)22(38-27)11-15-10-16(33-3)8-9-19(15)34-4/h8-13,24H,7H2,1-6H3/b22-11-/t24-/m1/s1.

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

ethyl (2Z,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 603.49 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124556891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).