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

C19H18N4O3S — CID 135455214

IUPAC(5Z)-2-(2,4-dimethylphenyl)imino-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCNc1ccc(/C=C2\S/C(=N/c3ccc(C)cc3C)NC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N4O3S/c1-11-4-6-14(12(2)8-11)21-19-22-18(24)17(27-19)10-13-5-7-15(20-3)16(9-13)23(25)26/h4-10,20H,1-3H3,(H,21,22,24)/b17-10-
InChIKeyXASGQJHXKITQPQ-YVLHZVERSA-N
MW382.45 g/mol
LogP4.14
Rot. Bonds4

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

(5Z)-2-(2,4-dimethylphenyl)imino-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 135455214) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is (5Z)-2-(2,4-dimethylphenyl)imino-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(2,4-dimethylphenyl)imino-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID135455214
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name(5Z)-2-(2,4-dimethylphenyl)imino-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCNc1ccc(/C=C2\S/C(=N/c3ccc(C)cc3C)NC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N4O3S/c1-11-4-6-14(12(2)8-11)21-19-22-18(24)17(27-19)10-13-5-7-15(20-3)16(9-13)23(25)26/h4-10,20H,1-3H3,(H,21,22,24)/b17-10-
InChIKeyXASGQJHXKITQPQ-YVLHZVERSA-N
XLogP4.14
TPSA96.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 54.14
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

5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135510222
(5Z)-2-(2,4-dimethylphenyl)imino-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137166004
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135766066
(5E)-2-(2,4-dimethylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137089498
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064762
(5E)-2-(2-methyl-4-nitrophenyl)imino-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137019962
(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137172127
(5Z)-2-(2,4-dimethylphenyl)imino-5-[(4-piperidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137080163
(5Z)-2-(2,4-dimethylphenyl)imino-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one
CID 136831708
(5E)-2-(2-chlorophenyl)imino-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135444105
(5E)-5-[(4-butoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137045260
2-methoxy-4-[(E)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate
CID 135745701

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(2,4-dimethylphenyl)imino-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(2,4-dimethylphenyl)imino-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one (CID 135455214) is (5Z)-2-(2,4-dimethylphenyl)imino-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(2,4-dimethylphenyl)imino-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(2,4-dimethylphenyl)imino-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one is CNc1ccc(/C=C2\S/C(=N/c3ccc(C)cc3C)NC2=O)cc1[N+](=O)[O-].
What is the InChIKey of (5Z)-2-(2,4-dimethylphenyl)imino-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is XASGQJHXKITQPQ-YVLHZVERSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-11-4-6-14(12(2)8-11)21-19-22-18(24)17(27-19)10-13-5-7-15(20-3)16(9-13)23(25)26/h4-10,20H,1-3H3,(H,21,22,24)/b17-10-.
What are the key properties of (5Z)-2-(2,4-dimethylphenyl)imino-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(2,4-dimethylphenyl)imino-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 382.45 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(2,4-dimethylphenyl)imino-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135455214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).