ethyl (2Z,5R)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H27BrN2O4S — CID 124556889

IUPACethyl (2Z,5R)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(Br)c4)o3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C30H27BrN2O4S/c1-5-36-29(35)26-18(4)32-30-33(27(26)20-11-9-19(10-12-20)17(2)3)28(34)25(38-30)16-23-13-14-24(37-23)21-7-6-8-22(31)15-21/h6-17,27H,5H2,1-4H3/b25-16-/t27-/m1/s1
InChIKeyFNLDQEKCITXUAJ-ZGOFBEGVSA-N
MW591.53 g/mol
LogP5.94
Rot. Bonds6

About ethyl (2Z,5R)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124556889) has the molecular formula C30H27BrN2O4S and a molecular weight of 591.53 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124556889
Molecular FormulaC30H27BrN2O4S
Molecular Weight591.53 g/mol
Exact Mass590.09
IUPAC Nameethyl (2Z,5R)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(Br)c4)o3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C30H27BrN2O4S/c1-5-36-29(35)26-18(4)32-30-33(27(26)20-11-9-19(10-12-20)17(2)3)28(34)25(38-30)16-23-13-14-24(37-23)21-7-6-8-22(31)15-21/h6-17,27H,5H2,1-4H3/b25-16-/t27-/m1/s1
InChIKeyFNLDQEKCITXUAJ-ZGOFBEGVSA-N
XLogP5.94
TPSA73.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.53
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl (2Z,5R)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98094079
3-[5-[(Z)-[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 98071174
ethyl (5R)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442284
ethyl (5S)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129443397
ethyl (2Z,5R)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98470980
ethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[[5-(3-propoxycarbonylphenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3889442
2-methylpropyl 2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5120171
ethyl (2Z)-2-[(5-bromofuran-2-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21228992
ethyl (2Z,5R)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586406
ethyl (2Z,5R)-5-(4-bromophenyl)-2-[[5-(3-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126009052
ethyl (2Z,5R)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557432
ethyl (5R)-5-(4-bromophenyl)-7-methyl-3-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442927

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5R)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124556889) is ethyl (2Z,5R)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5R)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5R)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(Br)c4)o3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1.
What is the InChIKey of ethyl (2Z,5R)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is FNLDQEKCITXUAJ-ZGOFBEGVSA-N. The full InChI is InChI=1S/C30H27BrN2O4S/c1-5-36-29(35)26-18(4)32-30-33(27(26)20-11-9-19(10-12-20)17(2)3)28(34)25(38-30)16-23-13-14-24(37-23)21-7-6-8-22(31)15-21/h6-17,27H,5H2,1-4H3/b25-16-/t27-/m1/s1.
What are the key properties of ethyl (2Z,5R)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 591.53 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5R)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124556889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).