(5Z)-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one

C17H13N3O4S — CID 135676545

IUPAC(5Z)-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/N=C2\NC(=O)/C(=C/c3cccc([N+](=O)[O-])c3)S2)cc1
InChIInChI=1S/C17H13N3O4S/c1-24-14-7-5-12(6-8-14)18-17-19-16(21)15(25-17)10-11-3-2-4-13(9-11)20(22)23/h2-10H,1H3,(H,18,19,21)/b15-10-
InChIKeyJKDZRJSCRCRTBC-GDNBJRDFSA-N
MW355.38 g/mol
LogP3.49
Rot. Bonds4

About (5Z)-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135676545) has the molecular formula C17H13N3O4S and a molecular weight of 355.38 g/mol. Its IUPAC name is (5Z)-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID135676545
Molecular FormulaC17H13N3O4S
Molecular Weight355.38 g/mol
Exact Mass355.06
IUPAC Name(5Z)-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/N=C2\NC(=O)/C(=C/c3cccc([N+](=O)[O-])c3)S2)cc1
InChIInChI=1S/C17H13N3O4S/c1-24-14-7-5-12(6-8-14)18-17-19-16(21)15(25-17)10-11-3-2-4-13(9-11)20(22)23/h2-10H,1H3,(H,18,19,21)/b15-10-
InChIKeyJKDZRJSCRCRTBC-GDNBJRDFSA-N
XLogP3.49
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.49
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

2-(4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135523291
2-[3-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-nitrobenzonitrile
CID 137069529
(5Z)-5-[(3-chlorophenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137020566
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064792
5-[(4-methoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135486560
2-[4-(diethylamino)phenyl]imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135523312
(5E)-5-[(3-fluorophenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135868134
(5E)-2-(3-hydroxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135555405
methyl 2-hydroxy-5-[[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137175152
[3-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzenesulfonate
CID 137020679
(5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137020092
3-[[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948623

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (CID 135676545) is (5Z)-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is COc1ccc(/N=C2\NC(=O)/C(=C/c3cccc([N+](=O)[O-])c3)S2)cc1.
What is the InChIKey of (5Z)-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is JKDZRJSCRCRTBC-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H13N3O4S/c1-24-14-7-5-12(6-8-14)18-17-19-16(21)15(25-17)10-11-3-2-4-13(9-11)20(22)23/h2-10H,1H3,(H,18,19,21)/b15-10-.
What are the key properties of (5Z)-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 355.38 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135676545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).