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

C34H27N3O7S2 — CID 124586654

IUPACethyl (2Z,5R)-2-[[5-(2-methoxy-4-nitrophenyl)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([N+](=O)[O-])cc4OC)o3)c(=O)n2[C@@H]1c1ccc(SC)cc1
InChIInChI=1S/C34H27N3O7S2/c1-4-43-33(39)29-30(20-8-6-5-7-9-20)35-34-36(31(29)21-10-14-24(45-3)15-11-21)32(38)28(46-34)19-23-13-17-26(44-23)25-16-12-22(37(40)41)18-27(25)42-2/h5-19,31H,4H2,1-3H3/b28-19-/t31-/m1/s1
InChIKeyQZVYCGSUAJDBRA-KUSDHMTMSA-N
MW653.74 g/mol
LogP5.83
Rot. Bonds9

About ethyl (2Z,5R)-2-[[5-(2-methoxy-4-nitrophenyl)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-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124586654) has the molecular formula C34H27N3O7S2 and a molecular weight of 653.74 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[5-(2-methoxy-4-nitrophenyl)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-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124586654
Molecular FormulaC34H27N3O7S2
Molecular Weight653.74 g/mol
Exact Mass653.13
IUPAC Nameethyl (2Z,5R)-2-[[5-(2-methoxy-4-nitrophenyl)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([N+](=O)[O-])cc4OC)o3)c(=O)n2[C@@H]1c1ccc(SC)cc1
InChIInChI=1S/C34H27N3O7S2/c1-4-43-33(39)29-30(20-8-6-5-7-9-20)35-34-36(31(29)21-10-14-24(45-3)15-11-21)32(38)28(46-34)19-23-13-17-26(44-23)25-16-12-22(37(40)41)18-27(25)42-2/h5-19,31H,4H2,1-3H3/b28-19-/t31-/m1/s1
InChIKeyQZVYCGSUAJDBRA-KUSDHMTMSA-N
XLogP5.83
TPSA126.17 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500653.74
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (2Z,5R)-2-[[5-(2-methoxy-4-nitrophenyl)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

ethyl (2Z,5R)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557037
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 (2Z,5R)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586694
ethyl (5R)-5-(3,4-diethoxyphenyl)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442895
ethyl (2Z)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207436
ethyl (2Z,5S)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586519
ethyl (2Z,5S)-5-(3,4-dimethoxyphenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586689
ethyl (2Z,5S)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586611
ethyl (2Z,5S)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557084
ethyl (2Z)-5-(2,3-dimethoxyphenyl)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46497767
ethyl (2Z,5S)-5-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557225
ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207804

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[[5-(2-methoxy-4-nitrophenyl)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-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124586654) is ethyl (2Z,5R)-2-[[5-(2-methoxy-4-nitrophenyl)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-(2-methoxy-4-nitrophenyl)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-(2-methoxy-4-nitrophenyl)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([N+](=O)[O-])cc4OC)o3)c(=O)n2[C@@H]1c1ccc(SC)cc1.
What is the InChIKey of ethyl (2Z,5R)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is QZVYCGSUAJDBRA-KUSDHMTMSA-N. The full InChI is InChI=1S/C34H27N3O7S2/c1-4-43-33(39)29-30(20-8-6-5-7-9-20)35-34-36(31(29)21-10-14-24(45-3)15-11-21)32(38)28(46-34)19-23-13-17-26(44-23)25-16-12-22(37(40)41)18-27(25)42-2/h5-19,31H,4H2,1-3H3/b28-19-/t31-/m1/s1.
What are the key properties of ethyl (2Z,5R)-2-[[5-(2-methoxy-4-nitrophenyl)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-(2-methoxy-4-nitrophenyl)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 653.74 g/mol, XLogP of 5.83, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5R)-2-[[5-(2-methoxy-4-nitrophenyl)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 124586654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).