ethyl (2Z,5R)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H33BrN2O6S — CID 124600678

IUPACethyl (2Z,5R)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(OCc4ccccc4)c(Br)c3)c2=O)=N1
InChIInChI=1S/C34H33BrN2O6S/c1-5-10-26-30(33(39)42-6-2)31(24-19-23(40-3)14-16-27(24)41-4)37-32(38)29(44-34(37)36-26)18-22-13-15-28(25(35)17-22)43-20-21-11-8-7-9-12-21/h7-9,11-19,31H,5-6,10,20H2,1-4H3/b29-18-/t31-/m1/s1
InChIKeyMYQGBZKAQJEPOT-IMUCPKNRSA-N
MW677.62 g/mol
LogP5.94
Rot. Bonds11

About ethyl (2Z,5R)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124600678) has the molecular formula C34H33BrN2O6S and a molecular weight of 677.62 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124600678
Molecular FormulaC34H33BrN2O6S
Molecular Weight677.62 g/mol
Exact Mass676.12
IUPAC Nameethyl (2Z,5R)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(OCc4ccccc4)c(Br)c3)c2=O)=N1
InChIInChI=1S/C34H33BrN2O6S/c1-5-10-26-30(33(39)42-6-2)31(24-19-23(40-3)14-16-27(24)41-4)37-32(38)29(44-34(37)36-26)18-22-13-15-28(25(35)17-22)43-20-21-11-8-7-9-12-21/h7-9,11-19,31H,5-6,10,20H2,1-4H3/b29-18-/t31-/m1/s1
InChIKeyMYQGBZKAQJEPOT-IMUCPKNRSA-N
XLogP5.94
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.62
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (2Z,5R)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21208179
ethyl (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124531507
2-[2-bromo-4-[(E)-[(5R)-6-ethoxycarbonyl-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
CID 126028377
ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[(3-hydroxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 27255028
ethyl (2Z,5S)-2-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124600860
ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126041863
ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124600802
ethyl (2E,5S)-2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126053301
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 (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124531521
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,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

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5R)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124600678) is ethyl (2Z,5R)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5R)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5R)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(OCc4ccccc4)c(Br)c3)c2=O)=N1.
What is the InChIKey of ethyl (2Z,5R)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is MYQGBZKAQJEPOT-IMUCPKNRSA-N. The full InChI is InChI=1S/C34H33BrN2O6S/c1-5-10-26-30(33(39)42-6-2)31(24-19-23(40-3)14-16-27(24)41-4)37-32(38)29(44-34(37)36-26)18-22-13-15-28(25(35)17-22)43-20-21-11-8-7-9-12-21/h7-9,11-19,31H,5-6,10,20H2,1-4H3/b29-18-/t31-/m1/s1.
What are the key properties of ethyl (2Z,5R)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 677.62 g/mol, XLogP of 5.94, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5R)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124600678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).