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

C20H13NO4S3 — CID 2885608

IUPAC[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-2-sulfonate
SMILESO=C1NC(=S)SC1=Cc1ccc(OS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C20H13NO4S3/c22-19-18(27-20(26)21-19)11-13-5-8-16(9-6-13)25-28(23,24)17-10-7-14-3-1-2-4-15(14)12-17/h1-12H,(H,21,22,26)
InChIKeyKPUFSNNHTLPDAU-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.10
Rot. Bonds4

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

[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-2-sulfonate (PubChem CID 2885608) has the molecular formula C20H13NO4S3 and a molecular weight of 427.53 g/mol. Its IUPAC name is [4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-2-sulfonate.

Molecular Properties

Compound Name[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-2-sulfonate
PubChem CID2885608
Molecular FormulaC20H13NO4S3
Molecular Weight427.53 g/mol
Exact Mass427.00
IUPAC Name[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-2-sulfonate
SMILESO=C1NC(=S)SC1=Cc1ccc(OS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C20H13NO4S3/c22-19-18(27-20(26)21-19)11-13-5-8-16(9-6-13)25-28(23,24)17-10-7-14-3-1-2-4-15(14)12-17/h1-12H,(H,21,22,26)
InChIKeyKPUFSNNHTLPDAU-UHFFFAOYSA-N
XLogP4.10
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.10
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] naphthalene-2-sulfonate
CID 137021131
[3-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate
CID 2172533
[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate
CID 2299494
(5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139059666
(5E)-5-[(6-methoxynaphthalen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 94654619
[2-bromo-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 2929837
[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
CID 3521372
5-[[4-(2-propan-2-ylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 86623145
[4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 137073769
[4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate
CID 137069755
[2-methoxy-5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 2178097
(5E)-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2277906

Frequently Asked Questions

What is the IUPAC name of [4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-2-sulfonate?
The IUPAC name of [4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-2-sulfonate (CID 2885608) is [4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-2-sulfonate.
What is the SMILES notation for [4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-2-sulfonate?
The canonical SMILES for [4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-2-sulfonate is O=C1NC(=S)SC1=Cc1ccc(OS(=O)(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of [4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-2-sulfonate?
The InChIKey is KPUFSNNHTLPDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO4S3/c22-19-18(27-20(26)21-19)11-13-5-8-16(9-6-13)25-28(23,24)17-10-7-14-3-1-2-4-15(14)12-17/h1-12H,(H,21,22,26).
What are the key properties of [4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-2-sulfonate?
[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-2-sulfonate has a molecular weight of 427.53 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-2-sulfonate is sourced from PubChem (CID 2885608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).