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

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

ethyl (2Z,5S)-2-[(5-chloro-2-hydroxy-3-iodophenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124598613) has the molecular formula C23H14Cl2F3IN2O4S and a molecular weight of 669.25 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(5-chloro-2-hydroxy-3-iodophenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (2Z,5S)-2-[(5-chloro-2-hydroxy-3-iodophenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	124598613
Molecular Formula	C23H14Cl2F3IN2O4S
Molecular Weight	669.25 g/mol
Exact Mass	667.90
IUPAC Name	ethyl (2Z,5S)-2-[(5-chloro-2-hydroxy-3-iodophenyl)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(Cl)cc(I)c3O)c(=O)n2[C@H]1c1ccc(Cl)cc1
InChI	InChI=1S/C23H14Cl2F3IN2O4S/c1-2-35-21(34)16-17(10-3-5-12(24)6-4-10)31-20(33)15(36-22(31)30-19(16)23(26,27)28)8-11-7-13(25)9-14(29)18(11)32/h3-9,17,32H,2H2,1H3/b15-8-/t17-/m0/s1
InChIKey	ICEYVLOZFRWHOD-KCPLEYNQSA-N
XLogP	4.96
TPSA	80.89 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.25
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
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,5S)-2-[(5-chloro-2-hydroxy-3-iodophenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[(5-chloro-2-hydroxy-3-iodophenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124598613) is ethyl (2Z,5S)-2-[(5-chloro-2-hydroxy-3-iodophenyl)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,5S)-2-[(5-chloro-2-hydroxy-3-iodophenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-2-[(5-chloro-2-hydroxy-3-iodophenyl)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(Cl)cc(I)c3O)c(=O)n2[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is ICEYVLOZFRWHOD-KCPLEYNQSA-N. The full InChI is InChI=1S/C23H14Cl2F3IN2O4S/c1-2-35-21(34)16-17(10-3-5-12(24)6-4-10)31-20(33)15(36-22(31)30-19(16)23(26,27)28)8-11-7-13(25)9-14(29)18(11)32/h3-9,17,32H,2H2,1H3/b15-8-/t17-/m0/s1.

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

ethyl (2Z,5S)-2-[(5-chloro-2-hydroxy-3-iodophenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 669.25 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(5-chloro-2-hydroxy-3-iodophenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124598613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).