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

C16H10ClN3O4S — CID 137063552

IUPAC(5E)-2-(4-chloro-2-nitrophenyl)imino-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2ccc(Cl)cc2[N+](=O)[O-])S/C1=C/c1cccc(O)c1
InChIInChI=1S/C16H10ClN3O4S/c17-10-4-5-12(13(8-10)20(23)24)18-16-19-15(22)14(25-16)7-9-2-1-3-11(21)6-9/h1-8,21H,(H,18,19,22)/b14-7+
InChIKeyFFSOQHXYOLAIOQ-VGOFMYFVSA-N
MW375.79 g/mol
LogP3.85
Rot. Bonds3

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

(5E)-2-(4-chloro-2-nitrophenyl)imino-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137063552) has the molecular formula C16H10ClN3O4S and a molecular weight of 375.79 g/mol. Its IUPAC name is (5E)-2-(4-chloro-2-nitrophenyl)imino-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(4-chloro-2-nitrophenyl)imino-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID137063552
Molecular FormulaC16H10ClN3O4S
Molecular Weight375.79 g/mol
Exact Mass375.01
IUPAC Name(5E)-2-(4-chloro-2-nitrophenyl)imino-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2ccc(Cl)cc2[N+](=O)[O-])S/C1=C/c1cccc(O)c1
InChIInChI=1S/C16H10ClN3O4S/c17-10-4-5-12(13(8-10)20(23)24)18-16-19-15(22)14(25-16)7-9-2-1-3-11(21)6-9/h1-8,21H,(H,18,19,22)/b14-7+
InChIKeyFFSOQHXYOLAIOQ-VGOFMYFVSA-N
XLogP3.85
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.79
LogP ≤ 53.85
H-Bond Donors ≤ 52
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-benzylidene-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137063937
(5E)-2-(4-chloro-2-nitrophenyl)imino-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063445
(5Z)-2-(2-chlorophenyl)imino-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 171983322
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137064010
(5E)-2-(2,5-dichlorophenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063329
2-(2,3-dimethylphenyl)imino-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135491592
(5E)-2-(3-hydroxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135555405
2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135523308
(5E)-2-(2-chlorophenyl)imino-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135444105
2-(2-chlorophenyl)imino-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135531809
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(5-hydroxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137022115
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137019986

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(4-chloro-2-nitrophenyl)imino-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(4-chloro-2-nitrophenyl)imino-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 137063552) is (5E)-2-(4-chloro-2-nitrophenyl)imino-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(4-chloro-2-nitrophenyl)imino-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(4-chloro-2-nitrophenyl)imino-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N\c2ccc(Cl)cc2[N+](=O)[O-])S/C1=C/c1cccc(O)c1.
What is the InChIKey of (5E)-2-(4-chloro-2-nitrophenyl)imino-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is FFSOQHXYOLAIOQ-VGOFMYFVSA-N. The full InChI is InChI=1S/C16H10ClN3O4S/c17-10-4-5-12(13(8-10)20(23)24)18-16-19-15(22)14(25-16)7-9-2-1-3-11(21)6-9/h1-8,21H,(H,18,19,22)/b14-7+.
What are the key properties of (5E)-2-(4-chloro-2-nitrophenyl)imino-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(5E)-2-(4-chloro-2-nitrophenyl)imino-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 375.79 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(4-chloro-2-nitrophenyl)imino-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137063552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).