ethyl (5S)-5-(4-chlorophenyl)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C22H19ClN2O4S — CID 999081

IUPACethyl (5S)-5-(4-chlorophenyl)-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)n2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClN2O4S/c1-4-28-21(27)18-13(3)24-22-25(19(18)14-6-8-15(23)9-7-14)20(26)17(30-22)11-16-10-5-12(2)29-16/h5-11,19H,4H2,1-3H3/t19-/m0/s1
InChIKeyZPCLJOBAZJMNTG-IBGZPJMESA-N
MW442.92 g/mol
LogP3.35
Rot. Bonds4

About ethyl (5S)-5-(4-chlorophenyl)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-5-(4-chlorophenyl)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 999081) has the molecular formula C22H19ClN2O4S and a molecular weight of 442.92 g/mol. Its IUPAC name is ethyl (5S)-5-(4-chlorophenyl)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-5-(4-chlorophenyl)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID999081
Molecular FormulaC22H19ClN2O4S
Molecular Weight442.92 g/mol
Exact Mass442.08
IUPAC Nameethyl (5S)-5-(4-chlorophenyl)-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)n2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClN2O4S/c1-4-28-21(27)18-13(3)24-22-25(19(18)14-6-8-15(23)9-7-14)20(26)17(30-22)11-16-10-5-12(2)29-16/h5-11,19H,4H2,1-3H3/t19-/m0/s1
InChIKeyZPCLJOBAZJMNTG-IBGZPJMESA-N
XLogP3.35
TPSA73.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (5S)-5-(4-chlorophenyl)-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 (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
ethyl (2E,5S)-5-(4-bromophenyl)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2140315
ethyl (2Z)-5-(4-bromophenyl)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6369771
ethyl 5-(4-chlorophenyl)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23992004
ethyl (2Z,5R)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2256578
ethyl 2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2860982
ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2293759
ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[5-(4-iodophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124599284
ethyl (2E,5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2722035
ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124649598
ethyl 2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2861763
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 (5S)-5-(4-chlorophenyl)-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 (5S)-5-(4-chlorophenyl)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 999081) is ethyl (5S)-5-(4-chlorophenyl)-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 (5S)-5-(4-chlorophenyl)-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 (5S)-5-(4-chlorophenyl)-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)n2[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of ethyl (5S)-5-(4-chlorophenyl)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is ZPCLJOBAZJMNTG-IBGZPJMESA-N. The full InChI is InChI=1S/C22H19ClN2O4S/c1-4-28-21(27)18-13(3)24-22-25(19(18)14-6-8-15(23)9-7-14)20(26)17(30-22)11-16-10-5-12(2)29-16/h5-11,19H,4H2,1-3H3/t19-/m0/s1.
What are the key properties of ethyl (5S)-5-(4-chlorophenyl)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (5S)-5-(4-chlorophenyl)-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 442.92 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-(4-chlorophenyl)-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 999081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).