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

C21H17ClN2O4S — CID 997117

IUPACethyl (5R)-5-(4-chlorophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccoc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN2O4S/c1-3-28-20(26)17-12(2)23-21-24(18(17)14-4-6-15(22)7-5-14)19(25)16(29-21)10-13-8-9-27-11-13/h4-11,18H,3H2,1-2H3/t18-/m1/s1
InChIKeyMFHVNQGWTUMFLM-GOSISDBHSA-N
MW428.90 g/mol
LogP3.04
Rot. Bonds4

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

ethyl (5R)-5-(4-chlorophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 997117) has the molecular formula C21H17ClN2O4S and a molecular weight of 428.90 g/mol. Its IUPAC name is ethyl (5R)-5-(4-chlorophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (5R)-5-(4-chlorophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID997117
Molecular FormulaC21H17ClN2O4S
Molecular Weight428.90 g/mol
Exact Mass428.06
IUPAC Nameethyl (5R)-5-(4-chlorophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccoc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN2O4S/c1-3-28-20(26)17-12(2)23-21-24(18(17)14-4-6-15(22)7-5-14)19(25)16(29-21)10-13-8-9-27-11-13/h4-11,18H,3H2,1-2H3/t18-/m1/s1
InChIKeyMFHVNQGWTUMFLM-GOSISDBHSA-N
XLogP3.04
TPSA73.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2E)-5-[4-(dimethylamino)phenyl]-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 16957270
ethyl (2E,5S)-5-(4-chlorophenyl)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124581938
ethyl 2-[(4-chlorophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2871095
ethyl (2E)-5-(4-chlorophenyl)-2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5343689
ethyl 5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3118587
ethyl (2Z,5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2257098
ethyl 2-[(4-acetyloxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3790812
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
ethyl (2E,5R)-5-(4-chlorophenyl)-7-methyl-2-[[4-(2-methylpropoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126024604
ethyl (2E)-2-[(3-bromophenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 22303721
ethyl 5-(4-chlorophenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2860047
ethyl (5S)-5-(4-chlorophenyl)-2-[(2-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 7006928

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-(4-chlorophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (5R)-5-(4-chlorophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 997117) is ethyl (5R)-5-(4-chlorophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (5R)-5-(4-chlorophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (5R)-5-(4-chlorophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccoc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of ethyl (5R)-5-(4-chlorophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is MFHVNQGWTUMFLM-GOSISDBHSA-N. The full InChI is InChI=1S/C21H17ClN2O4S/c1-3-28-20(26)17-12(2)23-21-24(18(17)14-4-6-15(22)7-5-14)19(25)16(29-21)10-13-8-9-27-11-13/h4-11,18H,3H2,1-2H3/t18-/m1/s1.
What are the key properties of ethyl (5R)-5-(4-chlorophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (5R)-5-(4-chlorophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 428.90 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-5-(4-chlorophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 997117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).