[2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate

C23H17NO4S3 — CID 2294794

IUPAC[2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate
SMILESO=C1/C(=C/c2ccccc2OS(=O)(=O)c2ccccc2)SC(=S)N1Cc1ccccc1
InChIInChI=1S/C23H17NO4S3/c25-22-21(30-23(29)24(22)16-17-9-3-1-4-10-17)15-18-11-7-8-14-20(18)28-31(26,27)19-12-5-2-6-13-19/h1-15H,16H2/b21-15-
InChIKeyFQKNSOLALDSEAE-QNGOZBTKSA-N
MW467.59 g/mol
LogP4.86
Rot. Bonds6

About [2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate

[2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate (PubChem CID 2294794) has the molecular formula C23H17NO4S3 and a molecular weight of 467.59 g/mol. Its IUPAC name is [2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate
PubChem CID2294794
Molecular FormulaC23H17NO4S3
Molecular Weight467.59 g/mol
Exact Mass467.03
IUPAC Name[2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate
SMILESO=C1/C(=C/c2ccccc2OS(=O)(=O)c2ccccc2)SC(=S)N1Cc1ccccc1
InChIInChI=1S/C23H17NO4S3/c25-22-21(30-23(29)24(22)16-17-9-3-1-4-10-17)15-18-11-7-8-14-20(18)28-31(26,27)19-12-5-2-6-13-19/h1-15H,16H2/b21-15-
InChIKeyFQKNSOLALDSEAE-QNGOZBTKSA-N
XLogP4.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.86
H-Bond Donors ≤ 50
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

(5E)-3-benzyl-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5286971
[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] benzenesulfonate
CID 2271381
3-benzyl-5-[[2-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2905849
2-[2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 6532272
2-[2-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 6209412
3-benzyl-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2871282
[4-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 2272196
[2-[(E)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-4-chlorophenyl] benzenesulfonate
CID 126088568
(5Z)-3-benzyl-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126347351
3-benzyl-5-[[2-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891392
2-[(5Z)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1250049
3-benzyl-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1268875

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate?
The IUPAC name of [2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate (CID 2294794) is [2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate.
What is the SMILES notation for [2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate?
The canonical SMILES for [2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate is O=C1/C(=C/c2ccccc2OS(=O)(=O)c2ccccc2)SC(=S)N1Cc1ccccc1.
What is the InChIKey of [2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate?
The InChIKey is FQKNSOLALDSEAE-QNGOZBTKSA-N. The full InChI is InChI=1S/C23H17NO4S3/c25-22-21(30-23(29)24(22)16-17-9-3-1-4-10-17)15-18-11-7-8-14-20(18)28-31(26,27)19-12-5-2-6-13-19/h1-15H,16H2/b21-15-.
What are the key properties of [2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate?
[2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate has a molecular weight of 467.59 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 2294794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).