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

C19H16N3O5S- — CID 135665228

IUPAC4-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-nitrophenolate
SMILESCCc1ccc(/N=C2/NC(=O)/C(=C\c3cc(OC)c([O-])c([N+](=O)[O-])c3)S2)cc1
InChIInChI=1S/C19H17N3O5S/c1-3-11-4-6-13(7-5-11)20-19-21-18(24)16(28-19)10-12-8-14(22(25)26)17(23)15(9-12)27-2/h4-10,23H,3H2,1-2H3,(H,20,21,24)/p-1/b16-10+
InChIKeyXYHIMOKLNQQMLK-MHWRWJLKSA-M
MW398.42 g/mol
LogP3.13
Rot. Bonds5

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

4-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-nitrophenolate (PubChem CID 135665228) has the molecular formula C19H16N3O5S- and a molecular weight of 398.42 g/mol. Its IUPAC name is 4-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-nitrophenolate.

Molecular Properties

Compound Name4-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-nitrophenolate
PubChem CID135665228
Molecular FormulaC19H16N3O5S-
Molecular Weight398.42 g/mol
Exact Mass398.08
IUPAC Name4-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-nitrophenolate
SMILESCCc1ccc(/N=C2/NC(=O)/C(=C\c3cc(OC)c([O-])c([N+](=O)[O-])c3)S2)cc1
InChIInChI=1S/C19H17N3O5S/c1-3-11-4-6-13(7-5-11)20-19-21-18(24)16(28-19)10-12-8-14(22(25)26)17(23)15(9-12)27-2/h4-10,23H,3H2,1-2H3,(H,20,21,24)/p-1/b16-10+
InChIKeyXYHIMOKLNQQMLK-MHWRWJLKSA-M
XLogP3.13
TPSA116.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.13
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

2-methoxy-4-[(E)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate
CID 135745701
(5E)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137050936
(5E)-2-(4-fluorophenyl)imino-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137034501
[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] acetate
CID 137021162
(5Z)-5-[(4-ethylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135563198
(5Z)-5-[(2,4-dihydroxy-5-nitrophenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 137021087
(5Z)-2-(4-ethylphenyl)imino-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137021300
5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135482982
2-[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 135547302
(5Z)-2-(4-ethoxyphenyl)imino-5-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137065025
2-(4-ethylphenyl)imino-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
CID 135504910
2-[2-chloro-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 137044338

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-nitrophenolate?
The IUPAC name of 4-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-nitrophenolate (CID 135665228) is 4-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-nitrophenolate.
What is the SMILES notation for 4-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-nitrophenolate?
The canonical SMILES for 4-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-nitrophenolate is CCc1ccc(/N=C2/NC(=O)/C(=C\c3cc(OC)c([O-])c([N+](=O)[O-])c3)S2)cc1.
What is the InChIKey of 4-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-nitrophenolate?
The InChIKey is XYHIMOKLNQQMLK-MHWRWJLKSA-M. The full InChI is InChI=1S/C19H17N3O5S/c1-3-11-4-6-13(7-5-11)20-19-21-18(24)16(28-19)10-12-8-14(22(25)26)17(23)15(9-12)27-2/h4-10,23H,3H2,1-2H3,(H,20,21,24)/p-1/b16-10+.
What are the key properties of 4-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-nitrophenolate?
4-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-nitrophenolate has a molecular weight of 398.42 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-nitrophenolate is sourced from PubChem (CID 135665228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).