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

C40H34BrN3O5S — CID 129444342

IUPACethyl (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
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc(Br)c(OCc4ccc(C#N)cc4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C40H34BrN3O5S/c1-5-48-39(46)34-35(29-9-7-6-8-10-29)43-40-44(36(34)30-17-15-28(16-18-30)24(2)3)38(45)33(50-40)21-27-19-31(41)37(32(20-27)47-4)49-23-26-13-11-25(22-42)12-14-26/h6-21,24,36H,5,23H2,1-4H3/t36-/m1/s1
InChIKeySTPCQPKYDBNIAD-PSXMRANNSA-N
MW748.70 g/mol
LogP7.28
Rot. Bonds10

About 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

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 (PubChem CID 129444342) has the molecular formula C40H34BrN3O5S and a molecular weight of 748.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID129444342
Molecular FormulaC40H34BrN3O5S
Molecular Weight748.70 g/mol
Exact Mass747.14
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc(Br)c(OCc4ccc(C#N)cc4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C40H34BrN3O5S/c1-5-48-39(46)34-35(29-9-7-6-8-10-29)43-40-44(36(34)30-17-15-28(16-18-30)24(2)3)38(45)33(50-40)21-27-19-31(41)37(32(20-27)47-4)49-23-26-13-11-25(22-42)12-14-26/h6-21,24,36H,5,23H2,1-4H3/t36-/m1/s1
InChIKeySTPCQPKYDBNIAD-PSXMRANNSA-N
XLogP7.28
TPSA102.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.70
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
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]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126001859
ethyl (2E,5S)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126149794
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 (2E,5S)-2-[[3,5-dibromo-4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126044084
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]-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 (2E,5S)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126168911
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc(Br)c(OCc4ccc(C#N)cc4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is STPCQPKYDBNIAD-PSXMRANNSA-N. The full InChI is InChI=1S/C40H34BrN3O5S/c1-5-48-39(46)34-35(29-9-7-6-8-10-29)43-40-44(36(34)30-17-15-28(16-18-30)24(2)3)38(45)33(50-40)21-27-19-31(41)37(32(20-27)47-4)49-23-26-13-11-25(22-42)12-14-26/h6-21,24,36H,5,23H2,1-4H3/t36-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 748.70 g/mol, XLogP of 7.28, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129444342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).