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

C34H33ClN2O6S — CID 126037412

IUPACethyl (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
SMILESCCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccc(OCc4ccc(OC)cc4)cc3)c2=O)=N1
InChIInChI=1S/C34H33ClN2O6S/c1-5-7-27-30(33(39)42-6-2)31(26-19-23(35)12-17-28(26)41-4)37-32(38)29(44-34(37)36-27)18-21-8-15-25(16-9-21)43-20-22-10-13-24(40-3)14-11-22/h8-19,31H,5-7,20H2,1-4H3/b29-18+/t31-/m0/s1
InChIKeyGAOXUACGPOBTQC-NBQDTTAVSA-N
MW633.17 g/mol
LogP5.83
Rot. Bonds11

About 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

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 (PubChem CID 126037412) has the molecular formula C34H33ClN2O6S and a molecular weight of 633.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID126037412
Molecular FormulaC34H33ClN2O6S
Molecular Weight633.17 g/mol
Exact Mass632.17
IUPAC Nameethyl (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
SMILESCCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccc(OCc4ccc(OC)cc4)cc3)c2=O)=N1
InChIInChI=1S/C34H33ClN2O6S/c1-5-7-27-30(33(39)42-6-2)31(26-19-23(35)12-17-28(26)41-4)37-32(38)29(44-34(37)36-27)18-21-8-15-25(16-9-21)43-20-22-10-13-24(40-3)14-11-22/h8-19,31H,5-7,20H2,1-4H3/b29-18+/t31-/m0/s1
InChIKeyGAOXUACGPOBTQC-NBQDTTAVSA-N
XLogP5.83
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.17
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-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,5R)-5-(5-chloro-2-methoxyphenyl)-3-oxo-2-[(4-propan-2-yloxyphenyl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126050539
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,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,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,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,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042265
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)-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,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126036693

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccc(OCc4ccc(OC)cc4)cc3)c2=O)=N1.
What is the InChIKey of 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?
The InChIKey is GAOXUACGPOBTQC-NBQDTTAVSA-N. The full InChI is InChI=1S/C34H33ClN2O6S/c1-5-7-27-30(33(39)42-6-2)31(26-19-23(35)12-17-28(26)41-4)37-32(38)29(44-34(37)36-27)18-21-8-15-25(16-9-21)43-20-22-10-13-24(40-3)14-11-22/h8-19,31H,5-7,20H2,1-4H3/b29-18+/t31-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 633.17 g/mol, XLogP of 5.83, 11 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-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126037412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).