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

C18H14ClN3O5S — CID 137063802

IUPAC(5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2/S/C(=N\c3ccc([N+](=O)[O-])cc3Cl)NC2=O)c(OC)c1
InChIInChI=1S/C18H14ClN3O5S/c1-26-12-5-3-10(15(9-12)27-2)7-16-17(23)21-18(28-16)20-14-6-4-11(22(24)25)8-13(14)19/h3-9H,1-2H3,(H,20,21,23)/b16-7+
InChIKeyMOXVOKUYDDGISE-FRKPEAEDSA-N
MW419.85 g/mol
LogP4.16
Rot. Bonds5

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

(5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137063802) has the molecular formula C18H14ClN3O5S and a molecular weight of 419.85 g/mol. Its IUPAC name is (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID137063802
Molecular FormulaC18H14ClN3O5S
Molecular Weight419.85 g/mol
Exact Mass419.03
IUPAC Name(5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2/S/C(=N\c3ccc([N+](=O)[O-])cc3Cl)NC2=O)c(OC)c1
InChIInChI=1S/C18H14ClN3O5S/c1-26-12-5-3-10(15(9-12)27-2)7-16-17(23)21-18(28-16)20-14-6-4-11(22(24)25)8-13(14)19/h3-9H,1-2H3,(H,20,21,23)/b16-7+
InChIKeyMOXVOKUYDDGISE-FRKPEAEDSA-N
XLogP4.16
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.85
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-2-(2-chloro-4-nitrophenyl)imino-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137020092
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135438909
(5Z)-2-(2,4-dichlorophenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135535360
(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135500973
(5Z)-2-(3-chlorophenyl)imino-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135522684
2-[2-chloro-5-(trifluoromethyl)phenyl]imino-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135486776
2-(2,4-dimethoxyphenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135482900
(5E)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135458961
(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135501918
2-[[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135765870
2-[[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135522740
(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137063764

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 137063802) is (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is COc1ccc(/C=C2/S/C(=N\c3ccc([N+](=O)[O-])cc3Cl)NC2=O)c(OC)c1.
What is the InChIKey of (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is MOXVOKUYDDGISE-FRKPEAEDSA-N. The full InChI is InChI=1S/C18H14ClN3O5S/c1-26-12-5-3-10(15(9-12)27-2)7-16-17(23)21-18(28-16)20-14-6-4-11(22(24)25)8-13(14)19/h3-9H,1-2H3,(H,20,21,23)/b16-7+.
What are the key properties of (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 419.85 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137063802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).