ethyl (2E,5S)-2-[[3,5-dichloro-2-[(4-fluorophenyl)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

C35H31Cl2FN2O8S — CID 126042428

IUPACethyl (2E,5S)-2-[[3,5-dichloro-2-[(4-fluorophenyl)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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)cc(Cl)c3OCc3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1
InChIInChI=1S/C35H31Cl2FN2O8S/c1-5-45-27-14-21(9-12-26(27)47-18-29(41)44-4)31-30(34(43)46-6-2)19(3)39-35-40(31)33(42)28(49-35)15-22-13-23(36)16-25(37)32(22)48-17-20-7-10-24(38)11-8-20/h7-16,31H,5-6,17-18H2,1-4H3/b28-15+/t31-/m0/s1
InChIKeyKUTXTFQHRDENKA-QEEORQGDSA-N
MW729.61 g/mol
LogP5.77
Rot. Bonds12

About ethyl (2E,5S)-2-[[3,5-dichloro-2-[(4-fluorophenyl)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

ethyl (2E,5S)-2-[[3,5-dichloro-2-[(4-fluorophenyl)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 (PubChem CID 126042428) has the molecular formula C35H31Cl2FN2O8S and a molecular weight of 729.61 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[3,5-dichloro-2-[(4-fluorophenyl)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.

Molecular Properties

Compound Nameethyl (2E,5S)-2-[[3,5-dichloro-2-[(4-fluorophenyl)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
PubChem CID126042428
Molecular FormulaC35H31Cl2FN2O8S
Molecular Weight729.61 g/mol
Exact Mass728.12
IUPAC Nameethyl (2E,5S)-2-[[3,5-dichloro-2-[(4-fluorophenyl)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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)cc(Cl)c3OCc3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1
InChIInChI=1S/C35H31Cl2FN2O8S/c1-5-45-27-14-21(9-12-26(27)47-18-29(41)44-4)31-30(34(43)46-6-2)19(3)39-35-40(31)33(42)28(49-35)15-22-13-23(36)16-25(37)32(22)48-17-20-7-10-24(38)11-8-20/h7-16,31H,5-6,17-18H2,1-4H3/b28-15+/t31-/m0/s1
InChIKeyKUTXTFQHRDENKA-QEEORQGDSA-N
XLogP5.77
TPSA114.65 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.61
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze ethyl (2E,5S)-2-[[3,5-dichloro-2-[(4-fluorophenyl)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 with MolForge

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Related Compounds

ethyl (2E,5S)-2-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]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 126038038
ethyl (2E,5R)-2-[(3,5-dichloro-2-ethoxyphenyl)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 126040714
ethyl (2E,5R)-2-[[3,5-dichloro-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 126045284
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 (2E,5S)-2-[[3,5-dichloro-2-(cyanomethoxy)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 126040682
ethyl (2E,5S)-2-[(3,5-dichloro-2-propan-2-yloxyphenyl)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 126045656
ethyl (2Z,5S)-2-[[3-ethoxy-4-[(4-fluorophenyl)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 126036831
ethyl (2Z,5S)-2-[[3-bromo-5-chloro-4-[(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 126055914
ethyl (2Z,5R)-2-[[3-bromo-4-[(4-fluorophenyl)methoxy]-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 126044908
ethyl (2E,5R)-2-[[3-bromo-5-chloro-2-[(2,4-dichlorophenyl)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 126036627
ethyl (2Z,5R)-2-[[2-[(3,4-dichlorophenyl)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 126052297
ethyl (2Z,5S)-2-[[4-[(4-chlorophenyl)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 126053744

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[[3,5-dichloro-2-[(4-fluorophenyl)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?
The IUPAC name of ethyl (2E,5S)-2-[[3,5-dichloro-2-[(4-fluorophenyl)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 126042428) is ethyl (2E,5S)-2-[[3,5-dichloro-2-[(4-fluorophenyl)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.
What is the SMILES notation for ethyl (2E,5S)-2-[[3,5-dichloro-2-[(4-fluorophenyl)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?
The canonical SMILES for ethyl (2E,5S)-2-[[3,5-dichloro-2-[(4-fluorophenyl)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 is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)cc(Cl)c3OCc3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1.
What is the InChIKey of ethyl (2E,5S)-2-[[3,5-dichloro-2-[(4-fluorophenyl)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?
The InChIKey is KUTXTFQHRDENKA-QEEORQGDSA-N. The full InChI is InChI=1S/C35H31Cl2FN2O8S/c1-5-45-27-14-21(9-12-26(27)47-18-29(41)44-4)31-30(34(43)46-6-2)19(3)39-35-40(31)33(42)28(49-35)15-22-13-23(36)16-25(37)32(22)48-17-20-7-10-24(38)11-8-20/h7-16,31H,5-6,17-18H2,1-4H3/b28-15+/t31-/m0/s1.
What are the key properties of ethyl (2E,5S)-2-[[3,5-dichloro-2-[(4-fluorophenyl)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?
ethyl (2E,5S)-2-[[3,5-dichloro-2-[(4-fluorophenyl)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 has a molecular weight of 729.61 g/mol, XLogP of 5.77, 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-[[3,5-dichloro-2-[(4-fluorophenyl)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 is sourced from PubChem (CID 126042428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).