ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H30ClN3O5S — CID 126045545

IUPACethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccccc3OCc3ccc(C#N)cc3)c2=O)=N1
InChIInChI=1S/C34H30ClN3O5S/c1-4-8-26-30(33(40)42-5-2)31(25-18-24(35)15-16-28(25)41-3)38-32(39)29(44-34(38)37-26)17-23-9-6-7-10-27(23)43-20-22-13-11-21(19-36)12-14-22/h6-7,9-18,31H,4-5,8,20H2,1-3H3/b29-17+/t31-/m0/s1
InChIKeyWISCKYDFJQUCHU-IVQFASICSA-N
MW628.15 g/mol
LogP5.69
Rot. Bonds10

About ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126045545) has the molecular formula C34H30ClN3O5S and a molecular weight of 628.15 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126045545
Molecular FormulaC34H30ClN3O5S
Molecular Weight628.15 g/mol
Exact Mass627.16
IUPAC Nameethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccccc3OCc3ccc(C#N)cc3)c2=O)=N1
InChIInChI=1S/C34H30ClN3O5S/c1-4-8-26-30(33(40)42-5-2)31(25-18-24(35)15-16-28(25)41-3)38-32(39)29(44-34(38)37-26)17-23-9-6-7-10-27(23)43-20-22-13-11-21(19-36)12-14-22/h6-7,9-18,31H,4-5,8,20H2,1-3H3/b29-17+/t31-/m0/s1
InChIKeyWISCKYDFJQUCHU-IVQFASICSA-N
XLogP5.69
TPSA102.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.15
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2E,5R)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126056706
ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126047523
ethyl (2E,5R)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043944
ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126039881
ethyl (2Z,5R)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126151378
ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126048256
ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(2-chlorophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043671
ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(5-chloro-2-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038228
ethyl (2E,5S)-2-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042591
ethyl (2E,5S)-2-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126037399
ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126037412
4-[[2-[(E)-[(5R)-5-(5-bromo-2-methoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126037273

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126045545) is ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccccc3OCc3ccc(C#N)cc3)c2=O)=N1.
What is the InChIKey of ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is WISCKYDFJQUCHU-IVQFASICSA-N. The full InChI is InChI=1S/C34H30ClN3O5S/c1-4-8-26-30(33(40)42-5-2)31(25-18-24(35)15-16-28(25)41-3)38-32(39)29(44-34(38)37-26)17-23-9-6-7-10-27(23)43-20-22-13-11-21(19-36)12-14-22/h6-7,9-18,31H,4-5,8,20H2,1-3H3/b29-17+/t31-/m0/s1.
What are the key properties of ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 628.15 g/mol, XLogP of 5.69, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126045545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).