ethyl (2Z,5R)-2-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About ethyl (2Z,5R)-2-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124598253) has the molecular formula C35H25FI2N2O4S and a molecular weight of 842.47 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (2Z,5R)-2-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	124598253
Molecular Formula	C35H25FI2N2O4S
Molecular Weight	842.47 g/mol
Exact Mass	841.96
IUPAC Name	ethyl (2Z,5R)-2-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-5-(4-fluorophenyl)-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(I)cc(I)c3OCc3ccccc3)c(=O)n2[C@@H]1c1ccc(F)cc1
InChI	InChI=1S/C35H25FI2N2O4S/c1-2-43-34(42)29-30(22-11-7-4-8-12-22)39-35-40(31(29)23-13-15-25(36)16-14-23)33(41)28(45-35)18-24-17-26(37)19-27(38)32(24)44-20-21-9-5-3-6-10-21/h3-19,31H,2,20H2,1H3/b28-18-/t31-/m1/s1
InChIKey	YVSRONKPFPEBIU-FABFSAKGSA-N
XLogP	6.86
TPSA	69.89 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.47
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124598253) is ethyl (2Z,5R)-2-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-2-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-2-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-5-(4-fluorophenyl)-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(I)cc(I)c3OCc3ccccc3)c(=O)n2[C@@H]1c1ccc(F)cc1.

What is the InChIKey of ethyl (2Z,5R)-2-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is YVSRONKPFPEBIU-FABFSAKGSA-N. The full InChI is InChI=1S/C35H25FI2N2O4S/c1-2-43-34(42)29-30(22-11-7-4-8-12-22)39-35-40(31(29)23-13-15-25(36)16-14-23)33(41)28(45-35)18-24-17-26(37)19-27(38)32(24)44-20-21-9-5-3-6-10-21/h3-19,31H,2,20H2,1H3/b28-18-/t31-/m1/s1.

What are the key properties of ethyl (2Z,5R)-2-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-2-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 842.47 g/mol, XLogP of 6.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124598253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).