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

C30H24FN3O6S — CID 124557350

IUPACethyl (2Z,5R)-5-(4-fluorophenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)c(=O)n2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C30H24FN3O6S/c1-3-39-29(36)26-18(2)32-30-33(27(26)21-8-10-22(31)11-9-21)28(35)25(41-30)16-19-6-14-24(15-7-19)40-17-20-4-12-23(13-5-20)34(37)38/h4-16,27H,3,17H2,1-2H3/b25-16-/t27-/m1/s1
InChIKeyWRHQTMXOFZTMJY-ZGOFBEGVSA-N
MW573.60 g/mol
LogP4.42
Rot. Bonds8

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

ethyl (2Z,5R)-5-(4-fluorophenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124557350) has the molecular formula C30H24FN3O6S and a molecular weight of 573.60 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(4-fluorophenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R)-5-(4-fluorophenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124557350
Molecular FormulaC30H24FN3O6S
Molecular Weight573.60 g/mol
Exact Mass573.14
IUPAC Nameethyl (2Z,5R)-5-(4-fluorophenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)c(=O)n2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C30H24FN3O6S/c1-3-39-29(36)26-18(2)32-30-33(27(26)21-8-10-22(31)11-9-21)28(35)25(41-30)16-19-6-14-24(15-7-19)40-17-20-4-12-23(13-5-20)34(37)38/h4-16,27H,3,17H2,1-2H3/b25-16-/t27-/m1/s1
InChIKeyWRHQTMXOFZTMJY-ZGOFBEGVSA-N
XLogP4.42
TPSA113.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.60
LogP ≤ 54.42
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,5R)-5-(4-fluorophenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2Z,5S)-5-(4-methoxyphenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2257963
ethyl (2Z,5S)-5-(4-fluorophenyl)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586583
ethyl (2Z,5S)-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124556922
ethyl (2E,5S)-5-(2-methoxyphenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124529440
methyl (2Z,5R)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124553314
ethyl (2Z)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21229050
benzyl (2Z)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-(4-pentoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6119819
ethyl (2E,5R)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2256752
ethyl (2E)-2-[(4-fluorophenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 117064982
ethyl (2Z,5R)-7-methyl-2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124531070
ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2256772
ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124530905

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-5-(4-fluorophenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5R)-5-(4-fluorophenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124557350) is ethyl (2Z,5R)-5-(4-fluorophenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5R)-5-(4-fluorophenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5R)-5-(4-fluorophenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)c(=O)n2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (2Z,5R)-5-(4-fluorophenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is WRHQTMXOFZTMJY-ZGOFBEGVSA-N. The full InChI is InChI=1S/C30H24FN3O6S/c1-3-39-29(36)26-18(2)32-30-33(27(26)21-8-10-22(31)11-9-21)28(35)25(41-30)16-19-6-14-24(15-7-19)40-17-20-4-12-23(13-5-20)34(37)38/h4-16,27H,3,17H2,1-2H3/b25-16-/t27-/m1/s1.
What are the key properties of ethyl (2Z,5R)-5-(4-fluorophenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-5-(4-fluorophenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 573.60 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5R)-5-(4-fluorophenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124557350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).