ethyl (2Z,5S)-2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C36H28BrClN2O5S — CID 99652039

IUPACethyl (2Z,5S)-2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c(OCc4ccccc4)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C36H28BrClN2O5S/c1-3-44-35(42)30-31(24-12-8-5-9-13-24)39-36-40(32(30)25-14-16-26(38)17-15-25)34(41)29(46-36)20-23-18-27(37)33(28(19-23)43-2)45-21-22-10-6-4-7-11-22/h4-20,32H,3,21H2,1-2H3/b29-20-/t32-/m0/s1
InChIKeyWWNMYCHNQBLYKK-PLNPHXOGSA-N
MW716.05 g/mol
LogP6.94
Rot. Bonds9

About ethyl (2Z,5S)-2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 99652039) has the molecular formula C36H28BrClN2O5S and a molecular weight of 716.05 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5S)-2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID99652039
Molecular FormulaC36H28BrClN2O5S
Molecular Weight716.05 g/mol
Exact Mass714.06
IUPAC Nameethyl (2Z,5S)-2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c(OCc4ccccc4)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C36H28BrClN2O5S/c1-3-44-35(42)30-31(24-12-8-5-9-13-24)39-36-40(32(30)25-14-16-26(38)17-15-25)34(41)29(46-36)20-23-18-27(37)33(28(19-23)43-2)45-21-22-10-6-4-7-11-22/h4-20,32H,3,21H2,1-2H3/b29-20-/t32-/m0/s1
InChIKeyWWNMYCHNQBLYKK-PLNPHXOGSA-N
XLogP6.94
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.05
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (2Z,5S)-2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2Z,5R)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126001859
ethyl (2Z,5S)-2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124601959
ethyl (2Z,5R)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99659512
ethyl (2E,5S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99666330
ethyl (2Z,5S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124533649
ethyl (2Z)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6144526
ethyl (5R)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444342
ethyl (2Z,5R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124601942
ethyl (2Z,5R)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126343452
ethyl (2Z,5S)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598270
ethyl (2Z,5S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124601935
ethyl (2E,5R)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126150939

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5S)-2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 99652039) is ethyl (2Z,5S)-2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5S)-2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5S)-2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c(OCc4ccccc4)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2Z,5S)-2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is WWNMYCHNQBLYKK-PLNPHXOGSA-N. The full InChI is InChI=1S/C36H28BrClN2O5S/c1-3-44-35(42)30-31(24-12-8-5-9-13-24)39-36-40(32(30)25-14-16-26(38)17-15-25)34(41)29(46-36)20-23-18-27(37)33(28(19-23)43-2)45-21-22-10-6-4-7-11-22/h4-20,32H,3,21H2,1-2H3/b29-20-/t32-/m0/s1.
What are the key properties of ethyl (2Z,5S)-2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5S)-2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 716.05 g/mol, XLogP of 6.94, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5S)-2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 99652039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).