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

C29H28ClN3O6S — CID 126040337

IUPACethyl (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
SMILESCCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccc(OCC#N)c(OC)c3)c2=O)=N1
InChIInChI=1S/C29H28ClN3O6S/c1-5-7-20-25(28(35)38-6-2)26(19-16-18(30)9-11-21(19)36-3)33-27(34)24(40-29(33)32-20)15-17-8-10-22(39-13-12-31)23(14-17)37-4/h8-11,14-16,26H,5-7,13H2,1-4H3/b24-15+/t26-/m0/s1
InChIKeyMIEIVWHEGPUINZ-GVMLUORFSA-N
MW582.08 g/mol
LogP4.15
Rot. Bonds10

About 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

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 (PubChem CID 126040337) has the molecular formula C29H28ClN3O6S and a molecular weight of 582.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID126040337
Molecular FormulaC29H28ClN3O6S
Molecular Weight582.08 g/mol
Exact Mass581.14
IUPAC Nameethyl (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
SMILESCCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccc(OCC#N)c(OC)c3)c2=O)=N1
InChIInChI=1S/C29H28ClN3O6S/c1-5-7-20-25(28(35)38-6-2)26(19-16-18(30)9-11-21(19)36-3)33-27(34)24(40-29(33)32-20)15-17-8-10-22(39-13-12-31)23(14-17)37-4/h8-11,14-16,26H,5-7,13H2,1-4H3/b24-15+/t26-/m0/s1
InChIKeyMIEIVWHEGPUINZ-GVMLUORFSA-N
XLogP4.15
TPSA112.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.08
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126046735
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 (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 (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[(3-iodo-4-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126046005
ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(4-iodophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126053309
ethyl (2E,5S)-2-[(4-bromophenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126049616
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 (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-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126036167
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccc(OCC#N)c(OC)c3)c2=O)=N1.
What is the InChIKey of 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?
The InChIKey is MIEIVWHEGPUINZ-GVMLUORFSA-N. The full InChI is InChI=1S/C29H28ClN3O6S/c1-5-7-20-25(28(35)38-6-2)26(19-16-18(30)9-11-21(19)36-3)33-27(34)24(40-29(33)32-20)15-17-8-10-22(39-13-12-31)23(14-17)37-4/h8-11,14-16,26H,5-7,13H2,1-4H3/b24-15+/t26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 582.08 g/mol, XLogP of 4.15, 10 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-(cyanomethoxy)-3-methoxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126040337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).