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

C18H15N3O5S — CID 27436681

IUPAC(5Z)-2-(2-hydroxy-4-methylphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2/S/C(=C\c3cc([N+](=O)[O-])ccc3O)C(=O)N2C)c(O)c1
InChIInChI=1S/C18H15N3O5S/c1-10-3-5-13(15(23)7-10)19-18-20(2)17(24)16(27-18)9-11-8-12(21(25)26)4-6-14(11)22/h3-9,22-23H,1-2H3/b16-9-,19-18+
InChIKeyWSBAKLABHSLKTK-JQHIFNHESA-N
MW385.40 g/mol
LogP3.55
Rot. Bonds3

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

(5Z)-2-(2-hydroxy-4-methylphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one (PubChem CID 27436681) has the molecular formula C18H15N3O5S and a molecular weight of 385.40 g/mol. Its IUPAC name is (5Z)-2-(2-hydroxy-4-methylphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(2-hydroxy-4-methylphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
PubChem CID27436681
Molecular FormulaC18H15N3O5S
Molecular Weight385.40 g/mol
Exact Mass385.07
IUPAC Name(5Z)-2-(2-hydroxy-4-methylphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2/S/C(=C\c3cc([N+](=O)[O-])ccc3O)C(=O)N2C)c(O)c1
InChIInChI=1S/C18H15N3O5S/c1-10-3-5-13(15(23)7-10)19-18-20(2)17(24)16(27-18)9-11-8-12(21(25)26)4-6-14(11)22/h3-9,22-23H,1-2H3/b16-9-,19-18+
InChIKeyWSBAKLABHSLKTK-JQHIFNHESA-N
XLogP3.55
TPSA116.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'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

(5Z)-5-[(2,4-dichlorophenyl)methylidene]-2-(2-hydroxy-4-methylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 27436669
(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-(2-hydroxy-4-methylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 27436653
2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-5-methylphenol
CID 3111519
3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 4142112
(5Z)-3-amino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6202465
3-amino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4757751
(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137120188
(5E)-2-(3,4-dimethylphenyl)imino-5-[(2-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9485208
(5E)-3-(4-chlorophenyl)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126194381
(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6517555
(5Z)-2-(2-hydroxy-4-methylphenyl)imino-5-[(2-methylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 27433952
methyl (2R)-2-[(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126109229

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(2-hydroxy-4-methylphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(2-hydroxy-4-methylphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one (CID 27436681) is (5Z)-2-(2-hydroxy-4-methylphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(2-hydroxy-4-methylphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(2-hydroxy-4-methylphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one is Cc1ccc(/N=C2/S/C(=C\c3cc([N+](=O)[O-])ccc3O)C(=O)N2C)c(O)c1.
What is the InChIKey of (5Z)-2-(2-hydroxy-4-methylphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one?
The InChIKey is WSBAKLABHSLKTK-JQHIFNHESA-N. The full InChI is InChI=1S/C18H15N3O5S/c1-10-3-5-13(15(23)7-10)19-18-20(2)17(24)16(27-18)9-11-8-12(21(25)26)4-6-14(11)22/h3-9,22-23H,1-2H3/b16-9-,19-18+.
What are the key properties of (5Z)-2-(2-hydroxy-4-methylphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one?
(5Z)-2-(2-hydroxy-4-methylphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one has a molecular weight of 385.40 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(2-hydroxy-4-methylphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 27436681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).