ethyl (2Z,5S)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H26Br2N2O5S — CID 126003326

About ethyl (2Z,5S)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126003326) has the molecular formula C31H26Br2N2O5S and a molecular weight of 698.43 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126003326
• Molecular Formula: C31H26Br2N2O5S
• Molecular Weight: 698.43 g/mol
• Exact Mass: 695.99
• IUPAC Name: ethyl (2Z,5S)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc(Br)c3OCC)c(=O)n2[C@H]1c1cccc(OC)c1
• InChI: InChI=1S/C31H26Br2N2O5S/c1-4-39-28-20(14-21(32)17-23(28)33)16-24-29(36)35-27(19-12-9-13-22(15-19)38-3)25(30(37)40-5-2)26(34-31(35)41-24)18-10-7-6-8-11-18/h6-17,27H,4-5H2,1-3H3/b24-16-/t27-/m0/s1
• InChIKey: MQRMYEFWQAPULB-QFDNUGPTSA-N
• XLogP: 5.87
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.43
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126003326) is ethyl (2Z,5S)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc(Br)c3OCC)c(=O)n2[C@H]1c1cccc(OC)c1.

What is the InChIKey of ethyl (2Z,5S)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is MQRMYEFWQAPULB-QFDNUGPTSA-N. The full InChI is InChI=1S/C31H26Br2N2O5S/c1-4-39-28-20(14-21(32)17-23(28)33)16-24-29(36)35-27(19-12-9-13-22(15-19)38-3)25(30(37)40-5-2)26(34-31(35)41-24)18-10-7-6-8-11-18/h6-17,27H,4-5H2,1-3H3/b24-16-/t27-/m0/s1.

What are the key properties of ethyl (2Z,5S)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5S)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 698.43 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126003326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).