ethyl (2Z,5R)-2-[[2-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H19BrClF3I2N2O4S — CID 124599458

About ethyl (2Z,5R)-2-[[2-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[[2-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124599458) has the molecular formula C30H19BrClF3I2N2O4S and a molecular weight of 929.72 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[2-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[[2-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124599458
• Molecular Formula: C30H19BrClF3I2N2O4S
• Molecular Weight: 929.72 g/mol
• Exact Mass: 927.80
• IUPAC Name: ethyl (2Z,5R)-2-[[2-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(I)cc(I)c3OCc3ccc(Br)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C30H19BrClF3I2N2O4S/c1-2-42-28(41)23-24(16-5-9-19(32)10-6-16)39-27(40)22(44-29(39)38-26(23)30(33,34)35)12-17-11-20(36)13-21(37)25(17)43-14-15-3-7-18(31)8-4-15/h3-13,24H,2,14H2,1H3/b22-12-/t24-/m1/s1
• InChIKey: GHSBULZAVISEST-DKOMQPSQSA-N
• XLogP: 7.54
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.72
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[[2-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[[2-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124599458) is ethyl (2Z,5R)-2-[[2-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-2-[[2-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-2-[[2-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(I)cc(I)c3OCc3ccc(Br)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1.

What is the InChIKey of ethyl (2Z,5R)-2-[[2-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is GHSBULZAVISEST-DKOMQPSQSA-N. The full InChI is InChI=1S/C30H19BrClF3I2N2O4S/c1-2-42-28(41)23-24(16-5-9-19(32)10-6-16)39-27(40)22(44-29(39)38-26(23)30(33,34)35)12-17-11-20(36)13-21(37)25(17)43-14-15-3-7-18(31)8-4-15/h3-13,24H,2,14H2,1H3/b22-12-/t24-/m1/s1.

What are the key properties of ethyl (2Z,5R)-2-[[2-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-2-[[2-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 929.72 g/mol, XLogP of 7.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[[2-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124599458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).