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

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

ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[2-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124599456) has the molecular formula C30H19ClF4I2N2O4S and a molecular weight of 868.81 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[2-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[2-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	124599456
Molecular Formula	C30H19ClF4I2N2O4S
Molecular Weight	868.81 g/mol
Exact Mass	867.88
IUPAC Name	ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[2-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-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(F)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
InChI	InChI=1S/C30H19ClF4I2N2O4S/c1-2-42-28(41)23-24(16-5-7-18(31)8-6-16)39-27(40)22(44-29(39)38-26(23)30(33,34)35)12-17-11-20(36)13-21(37)25(17)43-14-15-3-9-19(32)10-4-15/h3-13,24H,2,14H2,1H3/b22-12-/t24-/m1/s1
InChIKey	TUGXXVFBVOYATI-DKOMQPSQSA-N
XLogP	6.92
TPSA	69.89 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.81
LogP ≤ 5	6.92
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)-5-(4-chlorophenyl)-2-[[2-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[2-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124599456) is ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[2-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[2-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-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(F)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1.

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

The InChIKey is TUGXXVFBVOYATI-DKOMQPSQSA-N. The full InChI is InChI=1S/C30H19ClF4I2N2O4S/c1-2-42-28(41)23-24(16-5-7-18(31)8-6-16)39-27(40)22(44-29(39)38-26(23)30(33,34)35)12-17-11-20(36)13-21(37)25(17)43-14-15-3-9-19(32)10-4-15/h3-13,24H,2,14H2,1H3/b22-12-/t24-/m1/s1.

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

ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[2-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 868.81 g/mol, XLogP of 6.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[2-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124599456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).