ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H26BrClN2O5S — CID 124597309

IUPACethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(Cl)cc4)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1
InChIInChI=1S/C31H26BrClN2O5S/c1-4-39-30(37)27-18(2)34-31-35(28(27)21-9-14-25(38-3)24(32)16-21)29(36)26(41-31)15-19-7-12-23(13-8-19)40-17-20-5-10-22(33)11-6-20/h5-16,28H,4,17H2,1-3H3/b26-15+/t28-/m1/s1
InChIKeyFJFIBKFGHIKYSN-JBDHCHCMSA-N
MW653.98 g/mol
LogP5.80
Rot. Bonds8

About ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124597309) has the molecular formula C31H26BrClN2O5S and a molecular weight of 653.98 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124597309
Molecular FormulaC31H26BrClN2O5S
Molecular Weight653.98 g/mol
Exact Mass652.04
IUPAC Nameethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(Cl)cc4)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1
InChIInChI=1S/C31H26BrClN2O5S/c1-4-39-30(37)27-18(2)34-31-35(28(27)21-9-14-25(38-3)24(32)16-21)29(36)26(41-31)15-19-7-12-23(13-8-19)40-17-20-5-10-22(33)11-6-20/h5-16,28H,4,17H2,1-3H3/b26-15+/t28-/m1/s1
InChIKeyFJFIBKFGHIKYSN-JBDHCHCMSA-N
XLogP5.80
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.98
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl (2Z,5R)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98119531
ethyl (2E)-5-(3-bromo-4-methoxyphenyl)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 17387064
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126098892
ethyl (2E,5R)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2256752
ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124597297
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124529410
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124602287
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126097729
ethyl (2Z,5S)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126044422
ethyl (2E,5R)-2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126087112
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126172872
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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124597309) is ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(Cl)cc4)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1.
What is the InChIKey of ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is FJFIBKFGHIKYSN-JBDHCHCMSA-N. The full InChI is InChI=1S/C31H26BrClN2O5S/c1-4-39-30(37)27-18(2)34-31-35(28(27)21-9-14-25(38-3)24(32)16-21)29(36)26(41-31)15-19-7-12-23(13-8-19)40-17-20-5-10-22(33)11-6-20/h5-16,28H,4,17H2,1-3H3/b26-15+/t28-/m1/s1.
What are the key properties of ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 653.98 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124597309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).