[2-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methoxy]phenyl] benzoate

C24H17NO4S2 — CID 139661405

IUPAC[2-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methoxy]phenyl] benzoate
SMILESO=C1NC(=S)SC1=Cc1cccc(COc2ccccc2OC(=O)c2ccccc2)c1
InChIInChI=1S/C24H17NO4S2/c26-22-21(31-24(30)25-22)14-16-7-6-8-17(13-16)15-28-19-11-4-5-12-20(19)29-23(27)18-9-2-1-3-10-18/h1-14H,15H2,(H,25,26,30)
InChIKeyIQGQNMMLPHYAGF-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.97
Rot. Bonds6

About [2-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methoxy]phenyl] benzoate

[2-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methoxy]phenyl] benzoate (PubChem CID 139661405) has the molecular formula C24H17NO4S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is [2-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methoxy]phenyl] benzoate.

Molecular Properties

Compound Name[2-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methoxy]phenyl] benzoate
PubChem CID139661405
Molecular FormulaC24H17NO4S2
Molecular Weight447.54 g/mol
Exact Mass447.06
IUPAC Name[2-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methoxy]phenyl] benzoate
SMILESO=C1NC(=S)SC1=Cc1cccc(COc2ccccc2OC(=O)c2ccccc2)c1
InChIInChI=1S/C24H17NO4S2/c26-22-21(31-24(30)25-22)14-16-7-6-8-17(13-16)15-28-19-11-4-5-12-20(19)29-23(27)18-9-2-1-3-10-18/h1-14H,15H2,(H,25,26,30)
InChIKeyIQGQNMMLPHYAGF-UHFFFAOYSA-N
XLogP4.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [2-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methoxy]phenyl] benzoate with MolForge

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Related Compounds

[2-benzoyloxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
CID 6611151
[2-benzoyloxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
CID 92976069
5-[[3-[(2-bromophenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139661620
(5Z)-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1270037
methyl 4-[[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 3315900
5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2848928
[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
CID 3521372
(5E)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19201254
[2-[(E,3Z)-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)prop-1-enyl]phenyl] benzoate
CID 71558614
5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2890534
[2-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 2271388
(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6047197

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methoxy]phenyl] benzoate?
The IUPAC name of [2-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methoxy]phenyl] benzoate (CID 139661405) is [2-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methoxy]phenyl] benzoate.
What is the SMILES notation for [2-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methoxy]phenyl] benzoate?
The canonical SMILES for [2-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methoxy]phenyl] benzoate is O=C1NC(=S)SC1=Cc1cccc(COc2ccccc2OC(=O)c2ccccc2)c1.
What is the InChIKey of [2-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methoxy]phenyl] benzoate?
The InChIKey is IQGQNMMLPHYAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO4S2/c26-22-21(31-24(30)25-22)14-16-7-6-8-17(13-16)15-28-19-11-4-5-12-20(19)29-23(27)18-9-2-1-3-10-18/h1-14H,15H2,(H,25,26,30).
What are the key properties of [2-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methoxy]phenyl] benzoate?
[2-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methoxy]phenyl] benzoate has a molecular weight of 447.54 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methoxy]phenyl] benzoate is sourced from PubChem (CID 139661405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).