[4-[(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate

C24H17FN2O6S3 — CID 73462872

IUPAC[4-[(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
SMILESCOc1cc(C=C2SC(=S)N(NC(=O)c3ccccc3)C2=O)ccc1OS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H17FN2O6S3/c1-32-20-13-15(7-12-19(20)33-36(30,31)18-10-8-17(25)9-11-18)14-21-23(29)27(24(34)35-21)26-22(28)16-5-3-2-4-6-16/h2-14H,1H3,(H,26,28)
InChIKeyLFYQQBYAOVHLAK-UHFFFAOYSA-N
MW544.61 g/mol
LogP4.15
Rot. Bonds7

About [4-[(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate

[4-[(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate (PubChem CID 73462872) has the molecular formula C24H17FN2O6S3 and a molecular weight of 544.61 g/mol. Its IUPAC name is [4-[(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
PubChem CID73462872
Molecular FormulaC24H17FN2O6S3
Molecular Weight544.61 g/mol
Exact Mass544.02
IUPAC Name[4-[(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
SMILESCOc1cc(C=C2SC(=S)N(NC(=O)c3ccccc3)C2=O)ccc1OS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H17FN2O6S3/c1-32-20-13-15(7-12-19(20)33-36(30,31)18-10-8-17(25)9-11-18)14-21-23(29)27(24(34)35-21)26-22(28)16-5-3-2-4-6-16/h2-14H,1H3,(H,26,28)
InChIKeyLFYQQBYAOVHLAK-UHFFFAOYSA-N
XLogP4.15
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-[4-[(E)-[3-[(4-fluorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 27420924
4-fluoro-N-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide
CID 4655316
4-fluoro-N-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1388508
N-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19171689
4-chloro-N-[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126337921
N-[(5E)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1498589
N-[(5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6533287
N-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methoxybenzamide
CID 1385418
N-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide
CID 126362903
4-fluoro-N-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1393104
N-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
CID 3119930
N-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide
CID 3538311

Frequently Asked Questions

What is the IUPAC name of [4-[(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate (CID 73462872) is [4-[(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate is COc1cc(C=C2SC(=S)N(NC(=O)c3ccccc3)C2=O)ccc1OS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [4-[(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate?
The InChIKey is LFYQQBYAOVHLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN2O6S3/c1-32-20-13-15(7-12-19(20)33-36(30,31)18-10-8-17(25)9-11-18)14-21-23(29)27(24(34)35-21)26-22(28)16-5-3-2-4-6-16/h2-14H,1H3,(H,26,28).
What are the key properties of [4-[(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate?
[4-[(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate has a molecular weight of 544.61 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 73462872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).