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

C28H21ClN2O6S — CID 129444561

IUPACethyl (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
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4cccc(Cl)c4)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C28H21ClN2O6S/c1-3-34-27(33)24-15(2)30-28-31(25(24)17-7-9-21-22(12-17)36-14-35-21)26(32)23(38-28)13-19-8-10-20(37-19)16-5-4-6-18(29)11-16/h4-13,25H,3,14H2,1-2H3/t25-/m1/s1
InChIKeyUTYQXYQFYNDLHY-RUZDIDTESA-N
MW549.00 g/mol
LogP4.44
Rot. Bonds5

About 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

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 (PubChem CID 129444561) has the molecular formula C28H21ClN2O6S and a molecular weight of 549.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID129444561
Molecular FormulaC28H21ClN2O6S
Molecular Weight549.00 g/mol
Exact Mass548.08
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4cccc(Cl)c4)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C28H21ClN2O6S/c1-3-34-27(33)24-15(2)30-28-31(25(24)17-7-9-21-22(12-17)36-14-35-21)26(32)23(38-28)13-19-8-10-20(37-19)16-5-4-6-18(29)11-16/h4-13,25H,3,14H2,1-2H3/t25-/m1/s1
InChIKeyUTYQXYQFYNDLHY-RUZDIDTESA-N
XLogP4.44
TPSA92.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.00
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

ethyl (2E)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5343590
ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5335998
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
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 (2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207852
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)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5343758
ethyl 2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-[4-(diethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4774614
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
ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207653
ethyl (5R)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129441883
ethyl 5-(1,3-benzodioxol-5-yl)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2860311

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4cccc(Cl)c4)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of 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?
The InChIKey is UTYQXYQFYNDLHY-RUZDIDTESA-N. The full InChI is InChI=1S/C28H21ClN2O6S/c1-3-34-27(33)24-15(2)30-28-31(25(24)17-7-9-21-22(12-17)36-14-35-21)26(32)23(38-28)13-19-8-10-20(37-19)16-5-4-6-18(29)11-16/h4-13,25H,3,14H2,1-2H3/t25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 549.00 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129444561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).