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

C23H20N2O6S — CID 2860311

IUPACethyl 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
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(C)o3)c(=O)n2C1c1ccc2c(c1)OCO2
InChIInChI=1S/C23H20N2O6S/c1-4-28-22(27)19-13(3)24-23-25(20(19)14-6-8-16-17(9-14)30-11-29-16)21(26)18(32-23)10-15-7-5-12(2)31-15/h5-10,20H,4,11H2,1-3H3
InChIKeyHGKIAJGBKYABNU-UHFFFAOYSA-N
MW452.49 g/mol
LogP2.43
Rot. Bonds4

About 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

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 (PubChem CID 2860311) has the molecular formula C23H20N2O6S and a molecular weight of 452.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID2860311
Molecular FormulaC23H20N2O6S
Molecular Weight452.49 g/mol
Exact Mass452.10
IUPAC Nameethyl 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
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(C)o3)c(=O)n2C1c1ccc2c(c1)OCO2
InChIInChI=1S/C23H20N2O6S/c1-4-28-22(27)19-13(3)24-23-25(20(19)14-6-8-16-17(9-14)30-11-29-16)21(26)18(32-23)10-15-7-5-12(2)31-15/h5-10,20H,4,11H2,1-3H3
InChIKeyHGKIAJGBKYABNU-UHFFFAOYSA-N
XLogP2.43
TPSA92.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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 (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(diethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 985108
ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[5-(diethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1232555
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 (2E,5S)-5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126277716
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 (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
2-[5-[[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]benzoic acid
CID 2861313
ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[(2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5341646
ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1041903
ethyl (2Z)-5-(4-hydroxyphenyl)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6371405

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(C)o3)c(=O)n2C1c1ccc2c(c1)OCO2.
What is the InChIKey of 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?
The InChIKey is HGKIAJGBKYABNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O6S/c1-4-28-22(27)19-13(3)24-23-25(20(19)14-6-8-16-17(9-14)30-11-29-16)21(26)18(32-23)10-15-7-5-12(2)31-15/h5-10,20H,4,11H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 452.49 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2860311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).