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

C35H28N2O6S2 — CID 124586848

IUPACethyl (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
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)OC)cc4)o3)c(=O)n2[C@@H]1c1ccc(SC)cc1
InChIInChI=1S/C35H28N2O6S2/c1-4-42-34(40)29-30(22-8-6-5-7-9-22)36-35-37(31(29)23-14-17-26(44-3)18-15-23)32(38)28(45-35)20-25-16-19-27(43-25)21-10-12-24(13-11-21)33(39)41-2/h5-20,31H,4H2,1-3H3/b28-20-/t31-/m1/s1
InChIKeyZHBKUKMAHYLPEY-ZRYJBNJPSA-N
MW636.75 g/mol
LogP5.70
Rot. Bonds8

About 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

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 (PubChem CID 124586848) has the molecular formula C35H28N2O6S2 and a molecular weight of 636.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID124586848
Molecular FormulaC35H28N2O6S2
Molecular Weight636.75 g/mol
Exact Mass636.14
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)OC)cc4)o3)c(=O)n2[C@@H]1c1ccc(SC)cc1
InChIInChI=1S/C35H28N2O6S2/c1-4-42-34(40)29-30(22-8-6-5-7-9-22)36-35-37(31(29)23-14-17-26(44-3)18-15-23)32(38)28(45-35)20-25-16-19-27(43-25)21-10-12-24(13-11-21)33(39)41-2/h5-20,31H,4H2,1-3H3/b28-20-/t31-/m1/s1
InChIKeyZHBKUKMAHYLPEY-ZRYJBNJPSA-N
XLogP5.70
TPSA100.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.75
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

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)-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 (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
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 (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
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,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
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 (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)-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)OC)cc4)o3)c(=O)n2[C@@H]1c1ccc(SC)cc1.
What is the InChIKey of 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?
The InChIKey is ZHBKUKMAHYLPEY-ZRYJBNJPSA-N. The full InChI is InChI=1S/C35H28N2O6S2/c1-4-42-34(40)29-30(22-8-6-5-7-9-22)36-35-37(31(29)23-14-17-26(44-3)18-15-23)32(38)28(45-35)20-25-16-19-27(43-25)21-10-12-24(13-11-21)33(39)41-2/h5-20,31H,4H2,1-3H3/b28-20-/t31-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 636.75 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124586848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).