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

C28H20BrClN2O6S — CID 126001073

IUPACethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]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(-c4ccc(Br)c(Cl)c4)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C28H20BrClN2O6S/c1-3-35-27(34)24-14(2)31-28-32(25(24)16-5-8-21-22(11-16)37-13-36-21)26(33)23(39-28)12-17-6-9-20(38-17)15-4-7-18(29)19(30)10-15/h4-12,25H,3,13H2,1-2H3/b23-12-/t25-/m1/s1
InChIKeyGBKBOAXTLIGDMY-UTWPHBJQSA-N
MW627.90 g/mol
LogP5.20
Rot. Bonds5

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

ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126001073) has the molecular formula C28H20BrClN2O6S and a molecular weight of 627.90 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126001073
Molecular FormulaC28H20BrClN2O6S
Molecular Weight627.90 g/mol
Exact Mass625.99
IUPAC Nameethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]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(-c4ccc(Br)c(Cl)c4)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C28H20BrClN2O6S/c1-3-35-27(34)24-14(2)31-28-32(25(24)16-5-8-21-22(11-16)37-13-36-21)26(33)23(39-28)12-17-6-9-20(38-17)15-4-7-18(29)19(30)10-15/h4-12,25H,3,13H2,1-2H3/b23-12-/t25-/m1/s1
InChIKeyGBKBOAXTLIGDMY-UTWPHBJQSA-N
XLogP5.20
TPSA92.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.90
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(4-bromo-3-chlorophenyl)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)-5-(1,3-benzodioxol-5-yl)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444561
ethyl 5-(1,3-benzodioxol-5-yl)-2-[[5-(4-iodophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3112447
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 (2Z,5R)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126003103
ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126118282
ethyl 5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2858812
ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(5-bromofuran-2-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2293958
ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98053754
ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5290904
ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5343834
3-[5-[(Z)-[(5S)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-chlorobenzoic acid
CID 98126695

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126001073) is ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(4-bromo-3-chlorophenyl)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 (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(4-bromo-3-chlorophenyl)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=c2s/c(=C\c3ccc(-c4ccc(Br)c(Cl)c4)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is GBKBOAXTLIGDMY-UTWPHBJQSA-N. The full InChI is InChI=1S/C28H20BrClN2O6S/c1-3-35-27(34)24-14(2)31-28-32(25(24)16-5-8-21-22(11-16)37-13-36-21)26(33)23(39-28)12-17-6-9-20(38-17)15-4-7-18(29)19(30)10-15/h4-12,25H,3,13H2,1-2H3/b23-12-/t25-/m1/s1.
What are the key properties of ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 627.90 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126001073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).