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

C35H32ClN3O6S — CID 126046735

IUPACethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]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/c3ccc(OCc4ccccc4C#N)c(OC)c3)c2=O)=N1
InChIInChI=1S/C35H32ClN3O6S/c1-5-9-26-31(34(41)44-6-2)32(25-18-24(36)13-15-27(25)42-3)39-33(40)30(46-35(39)38-26)17-21-12-14-28(29(16-21)43-4)45-20-23-11-8-7-10-22(23)19-37/h7-8,10-18,32H,5-6,9,20H2,1-4H3/b30-17+/t32-/m0/s1
InChIKeySZHLICFRWCANEK-DBHVVYFFSA-N
MW658.18 g/mol
LogP5.70
Rot. Bonds11

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

ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126046735) has the molecular formula C35H32ClN3O6S and a molecular weight of 658.18 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]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-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126046735
Molecular FormulaC35H32ClN3O6S
Molecular Weight658.18 g/mol
Exact Mass657.17
IUPAC Nameethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]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/c3ccc(OCc4ccccc4C#N)c(OC)c3)c2=O)=N1
InChIInChI=1S/C35H32ClN3O6S/c1-5-9-26-31(34(41)44-6-2)32(25-18-24(36)13-15-27(25)42-3)39-33(40)30(46-35(39)38-26)17-21-12-14-28(29(16-21)43-4)45-20-23-11-8-7-10-22(23)19-37/h7-8,10-18,32H,5-6,9,20H2,1-4H3/b30-17+/t32-/m0/s1
InChIKeySZHLICFRWCANEK-DBHVVYFFSA-N
XLogP5.70
TPSA112.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.18
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]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,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)-5-(5-chloro-2-methoxyphenyl)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126041171
ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126040337
ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126051178
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)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126037697
ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043637
ethyl (2E,5R)-2-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124600561
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)-5-(5-chloro-2-methoxyphenyl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126181526
ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124600787
ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[3-(cyanomethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126044808

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]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-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126046735) is ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]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-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]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-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]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/c3ccc(OCc4ccccc4C#N)c(OC)c3)c2=O)=N1.
What is the InChIKey of ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is SZHLICFRWCANEK-DBHVVYFFSA-N. The full InChI is InChI=1S/C35H32ClN3O6S/c1-5-9-26-31(34(41)44-6-2)32(25-18-24(36)13-15-27(25)42-3)39-33(40)30(46-35(39)38-26)17-21-12-14-28(29(16-21)43-4)45-20-23-11-8-7-10-22(23)19-37/h7-8,10-18,32H,5-6,9,20H2,1-4H3/b30-17+/t32-/m0/s1.
What are the key properties of ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 658.18 g/mol, XLogP of 5.70, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126046735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).