(5E)-5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

C18H13ClFN3O4S — CID 126254613

IUPAC(5E)-5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2cc(Cl)cc([N+](=O)[O-])c2O)S/C1=N\c1ccc(F)cc1
InChIInChI=1S/C18H13ClFN3O4S/c1-2-22-17(25)15(28-18(22)21-13-5-3-12(20)4-6-13)8-10-7-11(19)9-14(16(10)24)23(26)27/h3-9,24H,2H2,1H3/b15-8+,21-18-
InChIKeyKHJNZHGEFZGAKN-NUFACVACSA-N
MW421.84 g/mol
LogP4.72
Rot. Bonds4

About (5E)-5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126254613) has the molecular formula C18H13ClFN3O4S and a molecular weight of 421.84 g/mol. Its IUPAC name is (5E)-5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
PubChem CID126254613
Molecular FormulaC18H13ClFN3O4S
Molecular Weight421.84 g/mol
Exact Mass421.03
IUPAC Name(5E)-5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2cc(Cl)cc([N+](=O)[O-])c2O)S/C1=N\c1ccc(F)cc1
InChIInChI=1S/C18H13ClFN3O4S/c1-2-22-17(25)15(28-18(22)21-13-5-3-12(20)4-6-13)8-10-7-11(19)9-14(16(10)24)23(26)27/h3-9,24H,2H2,1H3/b15-8+,21-18-
InChIKeyKHJNZHGEFZGAKN-NUFACVACSA-N
XLogP4.72
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.84
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(5-chloro-2-propoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 9485955
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 126252261
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126236725
(5Z)-5-[(2-chlorophenyl)methylidene]-3-ethyl-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 27436574
(5Z)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126246325
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 126233918
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126253124
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-methoxy-2-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126237948
(5E)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126227374
(5E)-5-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126254503
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 126250701
(5E)-5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126237089

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (CID 126254613) is (5E)-5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2cc(Cl)cc([N+](=O)[O-])c2O)S/C1=N\c1ccc(F)cc1.
What is the InChIKey of (5E)-5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is KHJNZHGEFZGAKN-NUFACVACSA-N. The full InChI is InChI=1S/C18H13ClFN3O4S/c1-2-22-17(25)15(28-18(22)21-13-5-3-12(20)4-6-13)8-10-7-11(19)9-14(16(10)24)23(26)27/h3-9,24H,2H2,1H3/b15-8+,21-18-.
What are the key properties of (5E)-5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 421.84 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126254613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).