ethyl (2Z,5R)-2-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H33Br2ClN2O4S — CID 124597978

IUPACethyl (2Z,5R)-2-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3cc(Br)c(OCc4ccccc4Cl)c(Br)c3)c2=O)=N1
InChIInChI=1S/C35H33Br2ClN2O4S/c1-5-9-28-30(34(42)43-6-2)31(23-14-12-22(13-15-23)20(3)4)40-33(41)29(45-35(40)39-28)18-21-16-25(36)32(26(37)17-21)44-19-24-10-7-8-11-27(24)38/h7-8,10-18,20,31H,5-6,9,19H2,1-4H3/b29-18-/t31-/m1/s1
InChIKeyOKZKMGWNZBUIFN-IMUCPKNRSA-N
MW772.99 g/mol
LogP8.46
Rot. Bonds10

About ethyl (2Z,5R)-2-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124597978) has the molecular formula C35H33Br2ClN2O4S and a molecular weight of 772.99 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R)-2-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124597978
Molecular FormulaC35H33Br2ClN2O4S
Molecular Weight772.99 g/mol
Exact Mass770.02
IUPAC Nameethyl (2Z,5R)-2-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3cc(Br)c(OCc4ccccc4Cl)c(Br)c3)c2=O)=N1
InChIInChI=1S/C35H33Br2ClN2O4S/c1-5-9-28-30(34(42)43-6-2)31(23-14-12-22(13-15-23)20(3)4)40-33(41)29(45-35(40)39-28)18-21-16-25(36)32(26(37)17-21)44-19-24-10-7-8-11-27(24)38/h7-8,10-18,20,31H,5-6,9,19H2,1-4H3/b29-18-/t31-/m1/s1
InChIKeyOKZKMGWNZBUIFN-IMUCPKNRSA-N
XLogP8.46
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.99
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (2Z,5R)-2-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2Z)-2-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21213179
ethyl (2Z,5R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598116
ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598062
ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207877
ethyl (2E,5S)-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124597987
ethyl (2E,5R)-2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40733634
ethyl (2Z,5R)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124539583
ethyl (2Z,5R)-2-(anthracen-9-ylmethylidene)-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124539609
ethyl (2Z,5R)-2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124600037
ethyl (2Z,5S)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98071186
ethyl (2Z,5S)-2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124600113
ethyl 2-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5123514

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5R)-2-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124597978) is ethyl (2Z,5R)-2-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5R)-2-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5R)-2-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3cc(Br)c(OCc4ccccc4Cl)c(Br)c3)c2=O)=N1.
What is the InChIKey of ethyl (2Z,5R)-2-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is OKZKMGWNZBUIFN-IMUCPKNRSA-N. The full InChI is InChI=1S/C35H33Br2ClN2O4S/c1-5-9-28-30(34(42)43-6-2)31(23-14-12-22(13-15-23)20(3)4)40-33(41)29(45-35(40)39-28)18-21-16-25(36)32(26(37)17-21)44-19-24-10-7-8-11-27(24)38/h7-8,10-18,20,31H,5-6,9,19H2,1-4H3/b29-18-/t31-/m1/s1.
What are the key properties of ethyl (2Z,5R)-2-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-2-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 772.99 g/mol, XLogP of 8.46, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5R)-2-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124597978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).