[1-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl] benzenesulfonate

C26H18N2O4S2 — CID 137137638

IUPAC[1-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl] benzenesulfonate
SMILESO=C1N/C(=N\c2ccccc2)S/C1=C\c1c(OS(=O)(=O)c2ccccc2)ccc2ccccc12
InChIInChI=1S/C26H18N2O4S2/c29-25-24(33-26(28-25)27-19-10-3-1-4-11-19)17-22-21-14-8-7-9-18(21)15-16-23(22)32-34(30,31)20-12-5-2-6-13-20/h1-17H,(H,27,28,29)/b24-17-
InChIKeyQOPOSBATHWVELP-ULJHMMPZSA-N
MW486.57 g/mol
LogP5.50
Rot. Bonds5

About [1-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl] benzenesulfonate

[1-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl] benzenesulfonate (PubChem CID 137137638) has the molecular formula C26H18N2O4S2 and a molecular weight of 486.57 g/mol. Its IUPAC name is [1-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl] benzenesulfonate.

Molecular Properties

Compound Name[1-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl] benzenesulfonate
PubChem CID137137638
Molecular FormulaC26H18N2O4S2
Molecular Weight486.57 g/mol
Exact Mass486.07
IUPAC Name[1-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl] benzenesulfonate
SMILESO=C1N/C(=N\c2ccccc2)S/C1=C\c1c(OS(=O)(=O)c2ccccc2)ccc2ccccc12
InChIInChI=1S/C26H18N2O4S2/c29-25-24(33-26(28-25)27-19-10-3-1-4-11-19)17-22-21-14-8-7-9-18(21)15-16-23(22)32-34(30,31)20-12-5-2-6-13-20/h1-17H,(H,27,28,29)/b24-17-
InChIKeyQOPOSBATHWVELP-ULJHMMPZSA-N
XLogP5.50
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 55.50
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[1-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl] naphthalene-1-carboxylate
CID 137043871
(5Z)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135403838
[2-methoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate
CID 137060780
[2-ethoxy-6-iodo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate
CID 137074419
(5E)-2-(4-fluorophenyl)imino-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one
CID 137080362
(5Z)-2-(3,4-dimethylphenyl)imino-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one
CID 135619467
[1-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]naphthalen-2-yl] naphthalene-1-carboxylate
CID 137043980
(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137080469
(5Z)-2-(2,6-dimethylphenyl)imino-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one
CID 135776721
[4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate
CID 137069755
[2-bromo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 137073989
5-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135533915

Frequently Asked Questions

What is the IUPAC name of [1-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl] benzenesulfonate?
The IUPAC name of [1-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl] benzenesulfonate (CID 137137638) is [1-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl] benzenesulfonate.
What is the SMILES notation for [1-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl] benzenesulfonate?
The canonical SMILES for [1-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl] benzenesulfonate is O=C1N/C(=N\c2ccccc2)S/C1=C\c1c(OS(=O)(=O)c2ccccc2)ccc2ccccc12.
What is the InChIKey of [1-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl] benzenesulfonate?
The InChIKey is QOPOSBATHWVELP-ULJHMMPZSA-N. The full InChI is InChI=1S/C26H18N2O4S2/c29-25-24(33-26(28-25)27-19-10-3-1-4-11-19)17-22-21-14-8-7-9-18(21)15-16-23(22)32-34(30,31)20-12-5-2-6-13-20/h1-17H,(H,27,28,29)/b24-17-.
What are the key properties of [1-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl] benzenesulfonate?
[1-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl] benzenesulfonate has a molecular weight of 486.57 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl] benzenesulfonate is sourced from PubChem (CID 137137638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).