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

C32H21BrFN3O6S — CID 124586519

IUPACethyl (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
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)c(=O)n2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C32H21BrFN3O6S/c1-2-42-31(39)27-28(18-6-4-3-5-7-18)35-32-36(29(27)19-8-10-20(34)11-9-19)30(38)26(44-32)17-22-13-15-25(43-22)23-14-12-21(37(40)41)16-24(23)33/h3-17,29H,2H2,1H3/b26-17-/t29-/m0/s1
InChIKeyHKVBZAIICHSSOQ-FQWZWQHVSA-N
MW674.50 g/mol
LogP6.01
Rot. Bonds7

About 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

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 (PubChem CID 124586519) has the molecular formula C32H21BrFN3O6S and a molecular weight of 674.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID124586519
Molecular FormulaC32H21BrFN3O6S
Molecular Weight674.50 g/mol
Exact Mass673.03
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)c(=O)n2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C32H21BrFN3O6S/c1-2-42-31(39)27-28(18-6-4-3-5-7-18)35-32-36(29(27)19-8-10-20(34)11-9-19)30(38)26(44-32)17-22-13-15-25(43-22)23-14-12-21(37(40)41)16-24(23)33/h3-17,29H,2H2,1H3/b26-17-/t29-/m0/s1
InChIKeyHKVBZAIICHSSOQ-FQWZWQHVSA-N
XLogP6.01
TPSA116.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.50
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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,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 (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)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207541
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,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
ethyl (2Z,5R)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586432
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-(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,5S)-5-(4-fluorophenyl)-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557373
ethyl (2Z,5S)-2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586755
ethyl (2Z)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207478

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)c(=O)n2[C@H]1c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is HKVBZAIICHSSOQ-FQWZWQHVSA-N. The full InChI is InChI=1S/C32H21BrFN3O6S/c1-2-42-31(39)27-28(18-6-4-3-5-7-18)35-32-36(29(27)19-8-10-20(34)11-9-19)30(38)26(44-32)17-22-13-15-25(43-22)23-14-12-21(37(40)41)16-24(23)33/h3-17,29H,2H2,1H3/b26-17-/t29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 674.50 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124586519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).