ethyl (2E)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H18Cl2FN3O6S — CID 11840122

IUPACethyl (2E)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc(Cl)c([N+](=O)[O-])cc4Cl)o3)c(=O)n2C1c1ccc(F)cc1
InChIInChI=1S/C27H18Cl2FN3O6S/c1-3-38-26(35)23-13(2)31-27-32(24(23)14-4-6-15(30)7-5-14)25(34)22(40-27)10-16-8-9-21(39-16)17-11-19(29)20(33(36)37)12-18(17)28/h4-12,24H,3H2,1-2H3/b22-10+
InChIKeyDZKLALZBEYYUJL-LSHDLFTRSA-N
MW602.43 g/mol
LogP5.41
Rot. Bonds6

About ethyl (2E)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 11840122) has the molecular formula C27H18Cl2FN3O6S and a molecular weight of 602.43 g/mol. Its IUPAC name is ethyl (2E)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID11840122
Molecular FormulaC27H18Cl2FN3O6S
Molecular Weight602.43 g/mol
Exact Mass601.03
IUPAC Nameethyl (2E)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc(Cl)c([N+](=O)[O-])cc4Cl)o3)c(=O)n2C1c1ccc(F)cc1
InChIInChI=1S/C27H18Cl2FN3O6S/c1-3-38-26(35)23-13(2)31-27-32(24(23)14-4-6-15(30)7-5-14)25(34)22(40-27)10-16-8-9-21(39-16)17-11-19(29)20(33(36)37)12-18(17)28/h4-12,24H,3H2,1-2H3/b22-10+
InChIKeyDZKLALZBEYYUJL-LSHDLFTRSA-N
XLogP5.41
TPSA116.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.43
LogP ≤ 55.41
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'}

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Related Compounds

ethyl (2Z)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207825
ethyl (2E)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21206829
ethyl (2E,5R)-5-(4-fluorophenyl)-7-methyl-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98141680
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,5R)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557406
ethyl (2Z,5R)-7-methyl-2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2258607
ethyl (2E,5R)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124549259
ethyl 2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2871111
ethyl (2Z,5R)-2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2254290
ethyl (2Z)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5343726
ethyl 2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3107254
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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 11840122) is ethyl (2E)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc(Cl)c([N+](=O)[O-])cc4Cl)o3)c(=O)n2C1c1ccc(F)cc1.
What is the InChIKey of ethyl (2E)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is DZKLALZBEYYUJL-LSHDLFTRSA-N. The full InChI is InChI=1S/C27H18Cl2FN3O6S/c1-3-38-26(35)23-13(2)31-27-32(24(23)14-4-6-15(30)7-5-14)25(34)22(40-27)10-16-8-9-21(39-16)17-11-19(29)20(33(36)37)12-18(17)28/h4-12,24H,3H2,1-2H3/b22-10+.
What are the key properties of ethyl (2E)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 602.43 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 11840122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).