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

C27H21ClF3IN2O5S — CID 124599138

IUPACethyl (2Z,5R)-5-(4-chlorophenyl)-2-[(5-iodo-3-methoxy-2-prop-2-enoxyphenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESC=CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)cc(I)cc1OC
InChIInChI=1S/C27H21ClF3IN2O5S/c1-4-10-39-22-15(11-17(32)13-18(22)37-3)12-19-24(35)34-21(14-6-8-16(28)9-7-14)20(25(36)38-5-2)23(27(29,30)31)33-26(34)40-19/h4,6-9,11-13,21H,1,5,10H2,2-3H3/b19-12-/t21-/m1/s1
InChIKeyITUUUUILIKPJRA-JAORQVBISA-N
MW704.89 g/mol
LogP5.17
Rot. Bonds8

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

ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[(5-iodo-3-methoxy-2-prop-2-enoxyphenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124599138) has the molecular formula C27H21ClF3IN2O5S and a molecular weight of 704.89 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[(5-iodo-3-methoxy-2-prop-2-enoxyphenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R)-5-(4-chlorophenyl)-2-[(5-iodo-3-methoxy-2-prop-2-enoxyphenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124599138
Molecular FormulaC27H21ClF3IN2O5S
Molecular Weight704.89 g/mol
Exact Mass703.99
IUPAC Nameethyl (2Z,5R)-5-(4-chlorophenyl)-2-[(5-iodo-3-methoxy-2-prop-2-enoxyphenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESC=CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)cc(I)cc1OC
InChIInChI=1S/C27H21ClF3IN2O5S/c1-4-10-39-22-15(11-17(32)13-18(22)37-3)12-19-24(35)34-21(14-6-8-16(28)9-7-14)20(25(36)38-5-2)23(27(29,30)31)33-26(34)40-19/h4,6-9,11-13,21H,1,5,10H2,2-3H3/b19-12-/t21-/m1/s1
InChIKeyITUUUUILIKPJRA-JAORQVBISA-N
XLogP5.17
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.89
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[(5-iodo-3-methoxy-2-prop-2-enoxyphenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-[(4-ethoxycarbonylphenyl)methoxy]-5-iodo-3-methoxyphenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124599185
ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[5-iodo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124599175
ethyl (2Z,5S)-2-[(3-bromo-5-chloro-2-prop-2-enoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598575
ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[(5-chloro-2-prop-2-enoxyphenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124530884
ethyl (2Z,5R)-2-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598793
ethyl (2Z,5S)-2-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598791
ethyl (2Z,5R)-2-[(3-bromo-5-chloro-2-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598570
ethyl (2Z,5S)-2-[(3-bromo-5-chloro-2-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598571
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
ethyl (2Z,5S)-2-[[5-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124599100
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
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

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[(5-iodo-3-methoxy-2-prop-2-enoxyphenyl)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-[(5-iodo-3-methoxy-2-prop-2-enoxyphenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124599138) is ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[(5-iodo-3-methoxy-2-prop-2-enoxyphenyl)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-[(5-iodo-3-methoxy-2-prop-2-enoxyphenyl)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-[(5-iodo-3-methoxy-2-prop-2-enoxyphenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)cc(I)cc1OC.
What is the InChIKey of ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[(5-iodo-3-methoxy-2-prop-2-enoxyphenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is ITUUUUILIKPJRA-JAORQVBISA-N. The full InChI is InChI=1S/C27H21ClF3IN2O5S/c1-4-10-39-22-15(11-17(32)13-18(22)37-3)12-19-24(35)34-21(14-6-8-16(28)9-7-14)20(25(36)38-5-2)23(27(29,30)31)33-26(34)40-19/h4,6-9,11-13,21H,1,5,10H2,2-3H3/b19-12-/t21-/m1/s1.
What are the key properties of ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[(5-iodo-3-methoxy-2-prop-2-enoxyphenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[(5-iodo-3-methoxy-2-prop-2-enoxyphenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 704.89 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[(5-iodo-3-methoxy-2-prop-2-enoxyphenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124599138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).