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

C35H32Cl2N2O8S — CID 126052297

IUPACethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccc(Cl)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1
InChIInChI=1S/C35H32Cl2N2O8S/c1-5-44-28-16-23(12-14-27(28)47-19-30(40)43-4)32-31(34(42)45-6-2)20(3)38-35-39(32)33(41)29(48-35)17-22-9-7-8-10-26(22)46-18-21-11-13-24(36)25(37)15-21/h7-17,32H,5-6,18-19H2,1-4H3/b29-17-/t32-/m1/s1
InChIKeyJGUPTFSSPNQZHP-VKSQQWFDSA-N
MW711.62 g/mol
LogP5.63
Rot. Bonds12

About 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

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 (PubChem CID 126052297) has the molecular formula C35H32Cl2N2O8S and a molecular weight of 711.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID126052297
Molecular FormulaC35H32Cl2N2O8S
Molecular Weight711.62 g/mol
Exact Mass710.13
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccc(Cl)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1
InChIInChI=1S/C35H32Cl2N2O8S/c1-5-44-28-16-23(12-14-27(28)47-19-30(40)43-4)32-31(34(42)45-6-2)20(3)38-35-39(32)33(41)29(48-35)17-22-9-7-8-10-26(22)46-18-21-11-13-24(36)25(37)15-21/h7-17,32H,5-6,18-19H2,1-4H3/b29-17-/t32-/m1/s1
InChIKeyJGUPTFSSPNQZHP-VKSQQWFDSA-N
XLogP5.63
TPSA114.65 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500711.62
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

ethyl (2E,5S)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042160
ethyl (2E,5R)-2-[[1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]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 126045969
ethyl (2E,5R)-2-[[5-chloro-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 126045799
ethyl (2E,5S)-2-[[2-[(2-cyanophenyl)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 126052891
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
ethyl (2Z,5R)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]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 126037386
ethyl (2E,5R)-2-[[4-[(3-chlorophenyl)methoxy]-3-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 126037889
ethyl (2E,5S)-2-[[2-[(4-ethoxycarbonylphenyl)methoxy]-3-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 126050226
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 (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 (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 (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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccc(Cl)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1.
What is the InChIKey of 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?
The InChIKey is JGUPTFSSPNQZHP-VKSQQWFDSA-N. The full InChI is InChI=1S/C35H32Cl2N2O8S/c1-5-44-28-16-23(12-14-27(28)47-19-30(40)43-4)32-31(34(42)45-6-2)20(3)38-35-39(32)33(41)29(48-35)17-22-9-7-8-10-26(22)46-18-21-11-13-24(36)25(37)15-21/h7-17,32H,5-6,18-19H2,1-4H3/b29-17-/t32-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 711.62 g/mol, XLogP of 5.63, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126052297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).