ethyl (5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H27BrN2O8S — CID 129441882

IUPACethyl (5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C31H27BrN2O8S/c1-6-41-30(37)26-16(2)33-31-34(27(26)20-14-23(38-3)24(39-4)15-21(20)32)28(35)25(43-31)13-17-11-12-22(42-17)18-9-7-8-10-19(18)29(36)40-5/h7-15,27H,6H2,1-5H3/t27-/m0/s1
InChIKeyCIJDNBGAOIGRMH-MHZLTWQESA-N
MW667.53 g/mol
LogP4.62
Rot. Bonds8

About ethyl (5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129441882) has the molecular formula C31H27BrN2O8S and a molecular weight of 667.53 g/mol. Its IUPAC name is ethyl (5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID129441882
Molecular FormulaC31H27BrN2O8S
Molecular Weight667.53 g/mol
Exact Mass666.07
IUPAC Nameethyl (5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C31H27BrN2O8S/c1-6-41-30(37)26-16(2)33-31-34(27(26)20-14-23(38-3)24(39-4)15-21(20)32)28(35)25(43-31)13-17-11-12-22(42-17)18-9-7-8-10-19(18)29(36)40-5/h7-15,27H,6H2,1-5H3/t27-/m0/s1
InChIKeyCIJDNBGAOIGRMH-MHZLTWQESA-N
XLogP4.62
TPSA118.56 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.53
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze ethyl (5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (5R)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442792
ethyl (2Z,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586239
ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126198430
ethyl 2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3664307
ethyl (2Z,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586267
ethyl (2E)-5-(4-fluorophenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 11839938
ethyl (2E,5S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126199135
4-[5-[(E)-[(5R)-5-(2-bromo-4,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 40732785
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126196744
ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126196747
ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586262
3-[5-[(Z)-[(5S)-5-(2-bromo-4,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-chlorobenzoic acid
CID 126002838

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129441882) is ethyl (5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br.
What is the InChIKey of ethyl (5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is CIJDNBGAOIGRMH-MHZLTWQESA-N. The full InChI is InChI=1S/C31H27BrN2O8S/c1-6-41-30(37)26-16(2)33-31-34(27(26)20-14-23(38-3)24(39-4)15-21(20)32)28(35)25(43-31)13-17-11-12-22(42-17)18-9-7-8-10-19(18)29(36)40-5/h7-15,27H,6H2,1-5H3/t27-/m0/s1.
What are the key properties of ethyl (5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 667.53 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129441882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).