2-methoxy-4-[(E)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate

C18H14N3O5S- — CID 135745701

IUPAC2-methoxy-4-[(E)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate
SMILESCOc1cc(/C=C2/S/C(=N\c3ccccc3C)NC2=O)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C18H15N3O5S/c1-10-5-3-4-6-12(10)19-18-20-17(23)15(27-18)9-11-7-13(21(24)25)16(22)14(8-11)26-2/h3-9,22H,1-2H3,(H,19,20,23)/p-1/b15-9+
InChIKeyCWBKFPXBKLRKKV-OQLLNIDSSA-M
MW384.39 g/mol
LogP2.88
Rot. Bonds4

About 2-methoxy-4-[(E)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate

2-methoxy-4-[(E)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate (PubChem CID 135745701) has the molecular formula C18H14N3O5S- and a molecular weight of 384.39 g/mol. Its IUPAC name is 2-methoxy-4-[(E)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate.

Molecular Properties

Compound Name2-methoxy-4-[(E)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate
PubChem CID135745701
Molecular FormulaC18H14N3O5S-
Molecular Weight384.39 g/mol
Exact Mass384.07
IUPAC Name2-methoxy-4-[(E)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate
SMILESCOc1cc(/C=C2/S/C(=N\c3ccccc3C)NC2=O)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C18H15N3O5S/c1-10-5-3-4-6-12(10)19-18-20-17(23)15(27-18)9-11-7-13(21(24)25)16(22)14(8-11)26-2/h3-9,22H,1-2H3,(H,19,20,23)/p-1/b15-9+
InChIKeyCWBKFPXBKLRKKV-OQLLNIDSSA-M
XLogP2.88
TPSA116.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.88
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

4-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-nitrophenolate
CID 135665228
(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135642564
(5Z)-2-(2,3-dimethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135518517
(5Z)-5-benzylidene-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135676533
(5Z)-2-(2-methylphenyl)imino-5-[(2,4,5-trimethylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137089313
(5E)-2-(2-chlorophenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135569411
5-benzylidene-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135486652
N-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137130821
[2-iodo-6-methoxy-4-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate
CID 137063803
(5E)-2-(4-fluorophenyl)imino-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137034501
5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(2-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135497528
5-[[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135534224

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(E)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate?
The IUPAC name of 2-methoxy-4-[(E)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate (CID 135745701) is 2-methoxy-4-[(E)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate.
What is the SMILES notation for 2-methoxy-4-[(E)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate?
The canonical SMILES for 2-methoxy-4-[(E)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate is COc1cc(/C=C2/S/C(=N\c3ccccc3C)NC2=O)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 2-methoxy-4-[(E)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate?
The InChIKey is CWBKFPXBKLRKKV-OQLLNIDSSA-M. The full InChI is InChI=1S/C18H15N3O5S/c1-10-5-3-4-6-12(10)19-18-20-17(23)15(27-18)9-11-7-13(21(24)25)16(22)14(8-11)26-2/h3-9,22H,1-2H3,(H,19,20,23)/p-1/b15-9+.
What are the key properties of 2-methoxy-4-[(E)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate?
2-methoxy-4-[(E)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate has a molecular weight of 384.39 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(E)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate is sourced from PubChem (CID 135745701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).