ethyl (5R)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H28N2O5S2 — CID 129445005

IUPACethyl (5R)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(-c4ccc(C(C)=O)cc4)o3)c(=O)n2[C@@H]1c1ccc(SC)cc1
InChIInChI=1S/C35H28N2O5S2/c1-4-41-34(40)30-31(24-8-6-5-7-9-24)36-35-37(32(30)25-14-17-27(43-3)18-15-25)33(39)29(44-35)20-26-16-19-28(42-26)23-12-10-22(11-13-23)21(2)38/h5-20,32H,4H2,1-3H3/t32-/m1/s1
InChIKeyXNQGGKQTAFVNTA-JGCGQSQUSA-N
MW620.75 g/mol
LogP6.12
Rot. Bonds8

About ethyl (5R)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5R)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129445005) has the molecular formula C35H28N2O5S2 and a molecular weight of 620.75 g/mol. Its IUPAC name is ethyl (5R)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (5R)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID129445005
Molecular FormulaC35H28N2O5S2
Molecular Weight620.75 g/mol
Exact Mass620.14
IUPAC Nameethyl (5R)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(-c4ccc(C(C)=O)cc4)o3)c(=O)n2[C@@H]1c1ccc(SC)cc1
InChIInChI=1S/C35H28N2O5S2/c1-4-41-34(40)30-31(24-8-6-5-7-9-24)36-35-37(32(30)25-14-17-27(43-3)18-15-25)33(39)29(44-35)20-26-16-19-28(42-26)23-12-10-22(11-13-23)21(2)38/h5-20,32H,4H2,1-3H3/t32-/m1/s1
InChIKeyXNQGGKQTAFVNTA-JGCGQSQUSA-N
XLogP6.12
TPSA90.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (5R)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

4-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 124557346
ethyl (2Z,5R)-2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586848
ethyl (2E)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 22307469
ethyl (2Z)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21229221
ethyl (2Z,5R)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586842
3-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 124557332
ethyl (2Z)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207710
ethyl (2Z,5S)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557335
ethyl (2Z,5R)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557334
ethyl (2Z)-5-(4-fluorophenyl)-2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207578
ethyl (2Z)-5-(4-methylsulfanylphenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207703
ethyl (2E,5R)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126198095

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (5R)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129445005) is ethyl (5R)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (5R)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (5R)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(-c4ccc(C(C)=O)cc4)o3)c(=O)n2[C@@H]1c1ccc(SC)cc1.
What is the InChIKey of ethyl (5R)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is XNQGGKQTAFVNTA-JGCGQSQUSA-N. The full InChI is InChI=1S/C35H28N2O5S2/c1-4-41-34(40)30-31(24-8-6-5-7-9-24)36-35-37(32(30)25-14-17-27(43-3)18-15-25)33(39)29(44-35)20-26-16-19-28(42-26)23-12-10-22(11-13-23)21(2)38/h5-20,32H,4H2,1-3H3/t32-/m1/s1.
What are the key properties of ethyl (5R)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (5R)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 620.75 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129445005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).