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

C30H25BrN2O5S — CID 124533649

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

ethyl (2Z,5S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124533649) has the molecular formula C30H25BrN2O5S and a molecular weight of 605.51 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124533649
• Molecular Formula: C30H25BrN2O5S
• Molecular Weight: 605.51 g/mol
• Exact Mass: 604.07
• IUPAC Name: ethyl (2Z,5S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1
• InChI: InChI=1S/C30H25BrN2O5S/c1-4-38-29(35)24-25(19-11-7-5-8-12-19)32-30-33(26(24)20-13-9-6-10-14-20)28(34)23(39-30)17-18-15-21(31)27(37-3)22(16-18)36-2/h5-17,26H,4H2,1-3H3/b23-17-/t26-/m0/s1
• InChIKey: VYJNZLNUMSMACW-FGSNJIQSSA-N
• XLogP: 4.72
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.51
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124533649) is ethyl (2Z,5S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1.

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

The InChIKey is VYJNZLNUMSMACW-FGSNJIQSSA-N. The full InChI is InChI=1S/C30H25BrN2O5S/c1-4-38-29(35)24-25(19-11-7-5-8-12-19)32-30-33(26(24)20-13-9-6-10-14-20)28(34)23(39-30)17-18-15-21(31)27(37-3)22(16-18)36-2/h5-17,26H,4H2,1-3H3/b23-17-/t26-/m0/s1.

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

ethyl (2Z,5S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 605.51 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124533649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).