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

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

ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-(cyanomethoxy)-3-ethoxy-5-iodophenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124598971) has the molecular formula C27H20ClF3IN3O5S and a molecular weight of 717.89 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-(cyanomethoxy)-3-ethoxy-5-iodophenyl]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-[[4-(cyanomethoxy)-3-ethoxy-5-iodophenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	124598971
Molecular Formula	C27H20ClF3IN3O5S
Molecular Weight	717.89 g/mol
Exact Mass	716.98
IUPAC Name	ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-(cyanomethoxy)-3-ethoxy-5-iodophenyl]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)c(OCC#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
InChI	InChI=1S/C27H20ClF3IN3O5S/c1-3-38-18-12-14(11-17(32)22(18)40-10-9-33)13-19-24(36)35-21(15-5-7-16(28)8-6-15)20(25(37)39-4-2)23(27(29,30)31)34-26(35)41-19/h5-8,11-13,21H,3-4,10H2,1-2H3/b19-13-/t21-/m1/s1
InChIKey	QSANCMUGFKEXAG-CNSVBDKNSA-N
XLogP	4.90
TPSA	102.91 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.89
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[[4-(cyanomethoxy)-3-ethoxy-5-iodophenyl]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-[[4-(cyanomethoxy)-3-ethoxy-5-iodophenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124598971) is ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-(cyanomethoxy)-3-ethoxy-5-iodophenyl]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-[[4-(cyanomethoxy)-3-ethoxy-5-iodophenyl]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-[[4-(cyanomethoxy)-3-ethoxy-5-iodophenyl]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)c(OCC#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1.

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

The InChIKey is QSANCMUGFKEXAG-CNSVBDKNSA-N. The full InChI is InChI=1S/C27H20ClF3IN3O5S/c1-3-38-18-12-14(11-17(32)22(18)40-10-9-33)13-19-24(36)35-21(15-5-7-16(28)8-6-15)20(25(37)39-4-2)23(27(29,30)31)34-26(35)41-19/h5-8,11-13,21H,3-4,10H2,1-2H3/b19-13-/t21-/m1/s1.

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

ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-(cyanomethoxy)-3-ethoxy-5-iodophenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 717.89 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-(cyanomethoxy)-3-ethoxy-5-iodophenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124598971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).