[2-[[(E)-(5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-methyl-3-nitrobenzenesulfonate

C20H20N4O6S2 — CID 135817569

IUPAC[2-[[(E)-(5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-methyl-3-nitrobenzenesulfonate
SMILESCCC1S/C(=N/N=Cc2cc(C)ccc2OS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)NC1=O
InChIInChI=1S/C20H20N4O6S2/c1-4-18-19(25)22-20(31-18)23-21-11-14-9-12(2)5-8-17(14)30-32(28,29)15-7-6-13(3)16(10-15)24(26)27/h5-11,18H,4H2,1-3H3,(H,22,23,25)
InChIKeyGFOKQFVWYCMOIJ-UHFFFAOYSA-N
MW476.54 g/mol
LogP3.31
Rot. Bonds7

About [2-[[(E)-(5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-methyl-3-nitrobenzenesulfonate

[2-[[(E)-(5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-methyl-3-nitrobenzenesulfonate (PubChem CID 135817569) has the molecular formula C20H20N4O6S2 and a molecular weight of 476.54 g/mol. Its IUPAC name is [2-[[(E)-(5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-methyl-3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[2-[[(E)-(5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-methyl-3-nitrobenzenesulfonate
PubChem CID135817569
Molecular FormulaC20H20N4O6S2
Molecular Weight476.54 g/mol
Exact Mass476.08
IUPAC Name[2-[[(E)-(5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-methyl-3-nitrobenzenesulfonate
SMILESCCC1S/C(=N/N=Cc2cc(C)ccc2OS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)NC1=O
InChIInChI=1S/C20H20N4O6S2/c1-4-18-19(25)22-20(31-18)23-21-11-14-9-12(2)5-8-17(14)30-32(28,29)15-7-6-13(3)16(10-15)24(26)27/h5-11,18H,4H2,1-3H3,(H,22,23,25)
InChIKeyGFOKQFVWYCMOIJ-UHFFFAOYSA-N
XLogP3.31
TPSA140.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[[(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-methylbenzenesulfonate
CID 135521917
2-[(2E)-2-[(E)-[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135470627
[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-[(Z)-[(E)-[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 135851770
[2-[[[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 137231591
[2-[[(4-oxo-5-propyl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 135514937
2-[2-[(E)-[3-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 172923083
2-[(2Z,5R)-2-[(Z)-[2-(4-methylphenyl)sulfonyloxynaphthalen-1-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136845386
[4-methyl-2-[(Z)-[(E)-[(5R)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate
CID 135682619
[4-[(E)-[(E)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 171977260
[4-[(E)-[(E)-(5-heptyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 171977257

Frequently Asked Questions

What is the IUPAC name of [2-[[(E)-(5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-methyl-3-nitrobenzenesulfonate?
The IUPAC name of [2-[[(E)-(5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-methyl-3-nitrobenzenesulfonate (CID 135817569) is [2-[[(E)-(5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-methyl-3-nitrobenzenesulfonate.
What is the SMILES notation for [2-[[(E)-(5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-methyl-3-nitrobenzenesulfonate?
The canonical SMILES for [2-[[(E)-(5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-methyl-3-nitrobenzenesulfonate is CCC1S/C(=N/N=Cc2cc(C)ccc2OS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)NC1=O.
What is the InChIKey of [2-[[(E)-(5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-methyl-3-nitrobenzenesulfonate?
The InChIKey is GFOKQFVWYCMOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6S2/c1-4-18-19(25)22-20(31-18)23-21-11-14-9-12(2)5-8-17(14)30-32(28,29)15-7-6-13(3)16(10-15)24(26)27/h5-11,18H,4H2,1-3H3,(H,22,23,25).
What are the key properties of [2-[[(E)-(5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-methyl-3-nitrobenzenesulfonate?
[2-[[(E)-(5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-methyl-3-nitrobenzenesulfonate has a molecular weight of 476.54 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(E)-(5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-methyl-3-nitrobenzenesulfonate is sourced from PubChem (CID 135817569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).