ethyl (2E,5S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H29BrN2O4S2 — CID 126030107

About ethyl (2E,5S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126030107) has the molecular formula C32H29BrN2O4S2 and a molecular weight of 649.63 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126030107
• Molecular Formula: C32H29BrN2O4S2
• Molecular Weight: 649.63 g/mol
• Exact Mass: 648.08
• IUPAC Name: ethyl (2E,5S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-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)ccc3OC(C)C)c(=O)n2[C@H]1c1ccc(SC)cc1
• InChI: InChI=1S/C32H29BrN2O4S2/c1-5-38-31(37)27-28(20-9-7-6-8-10-20)34-32-35(29(27)21-11-14-24(40-4)15-12-21)30(36)26(41-32)18-22-17-23(33)13-16-25(22)39-19(2)3/h6-19,29H,5H2,1-4H3/b26-18+/t29-/m0/s1
• InChIKey: GPCPXMRXVVDGLS-FJSZTYFPSA-N
• XLogP: 6.21
• TPSA: 69.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.63
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126030107) is ethyl (2E,5S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-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)ccc3OC(C)C)c(=O)n2[C@H]1c1ccc(SC)cc1.

What is the InChIKey of ethyl (2E,5S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is GPCPXMRXVVDGLS-FJSZTYFPSA-N. The full InChI is InChI=1S/C32H29BrN2O4S2/c1-5-38-31(37)27-28(20-9-7-6-8-10-20)34-32-35(29(27)21-11-14-24(40-4)15-12-21)30(36)26(41-32)18-22-17-23(33)13-16-25(22)39-19(2)3/h6-19,29H,5H2,1-4H3/b26-18+/t29-/m0/s1.

What are the key properties of ethyl (2E,5S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 649.63 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126030107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).