[2-[[(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-acetamidobenzenesulfonate

C21H22N4O5S2 — CID 135407483

IUPAC[2-[[(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-acetamidobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(C)cc2C=NN=C2NC(=O)C(C)(C)S2)cc1
InChIInChI=1S/C21H22N4O5S2/c1-13-5-10-18(15(11-13)12-22-25-20-24-19(27)21(3,4)31-20)30-32(28,29)17-8-6-16(7-9-17)23-14(2)26/h5-12H,1-4H3,(H,23,26)(H,24,25,27)
InChIKeyUCRIXODUWSQURD-UHFFFAOYSA-N
MW474.56 g/mol
LogP3.05
Rot. Bonds6

About [2-[[(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-acetamidobenzenesulfonate

[2-[[(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-acetamidobenzenesulfonate (PubChem CID 135407483) has the molecular formula C21H22N4O5S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is [2-[[(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name[2-[[(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-acetamidobenzenesulfonate
PubChem CID135407483
Molecular FormulaC21H22N4O5S2
Molecular Weight474.56 g/mol
Exact Mass474.10
IUPAC Name[2-[[(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-acetamidobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(C)cc2C=NN=C2NC(=O)C(C)(C)S2)cc1
InChIInChI=1S/C21H22N4O5S2/c1-13-5-10-18(15(11-13)12-22-25-20-24-19(27)21(3,4)31-20)30-32(28,29)17-8-6-16(7-9-17)23-14(2)26/h5-12H,1-4H3,(H,23,26)(H,24,25,27)
InChIKeyUCRIXODUWSQURD-UHFFFAOYSA-N
XLogP3.05
TPSA126.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(E)-[(E)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3-chloro-4-methylbenzenesulfonate
CID 135576490
[2-[(Z)-[(Z)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3-chloro-4-methylbenzenesulfonate
CID 135625976
[4-methyl-2-[(E)-[(Z)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate
CID 135588499
[4-methyl-2-[[[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate
CID 137231438
[2-[[(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-methylbenzenesulfonate
CID 135521917
[2-[(E)-[(E)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-6-methylphenyl] 4-tert-butylbenzenesulfonate
CID 135576377
[4-[(Z)-[(Z)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-propan-2-ylbenzenesulfonate
CID 171977237
[2-[[(E)-(5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-methyl-3-nitrobenzenesulfonate
CID 135817569
2-[2-[(E)-[3-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 172923083
[2-[[(Z)-[5-[2-(4-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 135845569
[4-methyl-2-[(Z)-[(E)-[(5R)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate
CID 135682619
(2-methylphenyl) 4-acetamidobenzenesulfonate
CID 26946393

Frequently Asked Questions

What is the IUPAC name of [2-[[(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-acetamidobenzenesulfonate?
The IUPAC name of [2-[[(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-acetamidobenzenesulfonate (CID 135407483) is [2-[[(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-acetamidobenzenesulfonate.
What is the SMILES notation for [2-[[(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-acetamidobenzenesulfonate?
The canonical SMILES for [2-[[(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-acetamidobenzenesulfonate is CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(C)cc2C=NN=C2NC(=O)C(C)(C)S2)cc1.
What is the InChIKey of [2-[[(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-acetamidobenzenesulfonate?
The InChIKey is UCRIXODUWSQURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S2/c1-13-5-10-18(15(11-13)12-22-25-20-24-19(27)21(3,4)31-20)30-32(28,29)17-8-6-16(7-9-17)23-14(2)26/h5-12H,1-4H3,(H,23,26)(H,24,25,27).
What are the key properties of [2-[[(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-acetamidobenzenesulfonate?
[2-[[(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-acetamidobenzenesulfonate has a molecular weight of 474.56 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-acetamidobenzenesulfonate is sourced from PubChem (CID 135407483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).