ethyl (2E,5S)-2-[(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H30BrIN2O8S — CID 126039779

IUPACethyl (2E,5S)-2-[(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESC=CCOc1c(I)cc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC(=O)OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2
InChIInChI=1S/C31H30BrIN2O8S/c1-6-11-42-28-19(12-20(32)15-21(28)33)14-24-29(37)35-27(26(30(38)41-8-3)17(4)34-31(35)44-24)18-9-10-22(23(13-18)40-7-2)43-16-25(36)39-5/h6,9-10,12-15,27H,1,7-8,11,16H2,2-5H3/b24-14+/t27-/m0/s1
InChIKeyLARWDJZJGGTOAE-ASZHOJRSSA-N
MW797.46 g/mol
LogP4.68
Rot. Bonds12

About ethyl (2E,5S)-2-[(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126039779) has the molecular formula C31H30BrIN2O8S and a molecular weight of 797.46 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5S)-2-[(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126039779
Molecular FormulaC31H30BrIN2O8S
Molecular Weight797.46 g/mol
Exact Mass796.00
IUPAC Nameethyl (2E,5S)-2-[(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESC=CCOc1c(I)cc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC(=O)OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2
InChIInChI=1S/C31H30BrIN2O8S/c1-6-11-42-28-19(12-20(32)15-21(28)33)14-24-29(37)35-27(26(30(38)41-8-3)17(4)34-31(35)44-24)18-9-10-22(23(13-18)40-7-2)43-16-25(36)39-5/h6,9-10,12-15,27H,1,7-8,11,16H2,2-5H3/b24-14+/t27-/m0/s1
InChIKeyLARWDJZJGGTOAE-ASZHOJRSSA-N
XLogP4.68
TPSA114.65 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.46
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl (2E,5S)-2-[(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2E,5R)-2-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126039336
ethyl (2E,5R)-2-[[3,5-dibromo-2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126055695
ethyl (2E,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-2-[[2-(2-ethoxy-2-oxoethoxy)-3,5-diiodophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043053
ethyl (2E,5R)-2-[[5-bromo-3-iodo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126039285
ethyl (2Z,5S)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-2-[(3-iodo-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126036009
ethyl (2Z,5R)-2-[(3-bromo-4-ethoxy-5-iodophenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126056981
ethyl (2E,5S)-2-[[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99686685
ethyl (2Z,5R)-2-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126036103
ethyl (2Z,5R)-2-[[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126046399
ethyl (2Z,5S)-2-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126055309
ethyl (2E,5S)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-2-[[2-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126039841
ethyl (2Z)-2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 135634875

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5S)-2-[(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126039779) is ethyl (2E,5S)-2-[(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5S)-2-[(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5S)-2-[(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1c(I)cc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC(=O)OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2.
What is the InChIKey of ethyl (2E,5S)-2-[(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is LARWDJZJGGTOAE-ASZHOJRSSA-N. The full InChI is InChI=1S/C31H30BrIN2O8S/c1-6-11-42-28-19(12-20(32)15-21(28)33)14-24-29(37)35-27(26(30(38)41-8-3)17(4)34-31(35)44-24)18-9-10-22(23(13-18)40-7-2)43-16-25(36)39-5/h6,9-10,12-15,27H,1,7-8,11,16H2,2-5H3/b24-14+/t27-/m0/s1.
What are the key properties of ethyl (2E,5S)-2-[(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5S)-2-[(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 797.46 g/mol, XLogP of 4.68, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5S)-2-[(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126039779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).