(5Z)-2-(4-chlorophenyl)imino-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidin-4-one

C22H13ClN4O6S — CID 137100063

IUPAC(5Z)-2-(4-chlorophenyl)imino-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2ccc(Cl)cc2)S/C1=C\c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H13ClN4O6S/c23-14-3-5-15(6-4-14)24-22-25-21(28)20(34-22)11-13-1-8-17(9-2-13)33-19-10-7-16(26(29)30)12-18(19)27(31)32/h1-12H,(H,24,25,28)/b20-11-
InChIKeyXKJXSQYXPHMEFF-JAIQZWGSSA-N
MW496.89 g/mol
LogP5.84
Rot. Bonds6

About (5Z)-2-(4-chlorophenyl)imino-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-chlorophenyl)imino-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137100063) has the molecular formula C22H13ClN4O6S and a molecular weight of 496.89 g/mol. Its IUPAC name is (5Z)-2-(4-chlorophenyl)imino-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-chlorophenyl)imino-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID137100063
Molecular FormulaC22H13ClN4O6S
Molecular Weight496.89 g/mol
Exact Mass496.02
IUPAC Name(5Z)-2-(4-chlorophenyl)imino-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2ccc(Cl)cc2)S/C1=C\c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H13ClN4O6S/c23-14-3-5-15(6-4-14)24-22-25-21(28)20(34-22)11-13-1-8-17(9-2-13)33-19-10-7-16(26(29)30)12-18(19)27(31)32/h1-12H,(H,24,25,28)/b20-11-
InChIKeyXKJXSQYXPHMEFF-JAIQZWGSSA-N
XLogP5.84
TPSA136.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.89
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-[3-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-nitrobenzonitrile
CID 137069521
2-[4-[[5-[[4-(2-fluoro-4-nitrophenoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 136501058
2-[4-[[(5E)-5-[[4-(2-fluoro-4-nitrophenoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 135541047
(5E)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135627982
(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137172613
2-(3,4-dichlorophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135523330
(5E)-2-(3,4-dichlorophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 136782365
[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-nitrobenzoate
CID 137021311
(5Z)-2-(4-chlorophenyl)imino-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137073615
(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6524395
(5E)-2-(4-chlorophenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 136782250
(5E)-2-(4-fluorophenyl)imino-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137034501

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-chlorophenyl)imino-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(4-chlorophenyl)imino-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (CID 137100063) is (5Z)-2-(4-chlorophenyl)imino-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(4-chlorophenyl)imino-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(4-chlorophenyl)imino-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N\c2ccc(Cl)cc2)S/C1=C\c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of (5Z)-2-(4-chlorophenyl)imino-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is XKJXSQYXPHMEFF-JAIQZWGSSA-N. The full InChI is InChI=1S/C22H13ClN4O6S/c23-14-3-5-15(6-4-14)24-22-25-21(28)20(34-22)11-13-1-8-17(9-2-13)33-19-10-7-16(26(29)30)12-18(19)27(31)32/h1-12H,(H,24,25,28)/b20-11-.
What are the key properties of (5Z)-2-(4-chlorophenyl)imino-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(4-chlorophenyl)imino-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 496.89 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-chlorophenyl)imino-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137100063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).