[2-[(E)-[(E)-(5-heptyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-iodobenzenesulfonate

C23H26IN3O4S2 — CID 171977250

IUPAC[2-[(E)-[(E)-(5-heptyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-iodobenzenesulfonate
SMILESCCCCCCCC1S/C(=N/N=C/c2ccccc2OS(=O)(=O)c2ccc(I)cc2)NC1=O
InChIInChI=1S/C23H26IN3O4S2/c1-2-3-4-5-6-11-21-22(28)26-23(32-21)27-25-16-17-9-7-8-10-20(17)31-33(29,30)19-14-12-18(24)13-15-19/h7-10,12-16,21H,2-6,11H2,1H3,(H,26,27,28)/b25-16+
InChIKeyQXULVHXBSSFYBJ-PCLIKHOPSA-N
MW599.52 g/mol
LogP5.34
Rot. Bonds11

About [2-[(E)-[(E)-(5-heptyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-iodobenzenesulfonate

[2-[(E)-[(E)-(5-heptyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-iodobenzenesulfonate (PubChem CID 171977250) has the molecular formula C23H26IN3O4S2 and a molecular weight of 599.52 g/mol. Its IUPAC name is [2-[(E)-[(E)-(5-heptyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-iodobenzenesulfonate.

Molecular Properties

Compound Name[2-[(E)-[(E)-(5-heptyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-iodobenzenesulfonate
PubChem CID171977250
Molecular FormulaC23H26IN3O4S2
Molecular Weight599.52 g/mol
Exact Mass599.04
IUPAC Name[2-[(E)-[(E)-(5-heptyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-iodobenzenesulfonate
SMILESCCCCCCCC1S/C(=N/N=C/c2ccccc2OS(=O)(=O)c2ccc(I)cc2)NC1=O
InChIInChI=1S/C23H26IN3O4S2/c1-2-3-4-5-6-11-21-22(28)26-23(32-21)27-25-16-17-9-7-8-10-20(17)31-33(29,30)19-14-12-18(24)13-15-19/h7-10,12-16,21H,2-6,11H2,1H3,(H,26,27,28)/b25-16+
InChIKeyQXULVHXBSSFYBJ-PCLIKHOPSA-N
XLogP5.34
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.52
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[[[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 137231591
[2-[(Z)-[(E)-[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 135851770
[2-[[(4-oxo-5-propyl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 135514937
[2-[(E)-[(Z)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-6-methylphenyl] 4-chlorobenzenesulfonate
CID 135576488
[4-[(Z)-[(Z)-[(5R)-5-decyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 136911566
[4-[(E)-[(E)-(5-heptyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 171977257
[4-[(E)-[(E)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 171977260
[3-[[(E)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate
CID 135848281
[2-[[(Z)-[5-[2-(4-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 135845569
2-[(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135927021
[2-methyl-6-[(Z)-[(Z)-[(5R)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-iodobenzenesulfonate
CID 136911787

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[(E)-(5-heptyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-iodobenzenesulfonate?
The IUPAC name of [2-[(E)-[(E)-(5-heptyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-iodobenzenesulfonate (CID 171977250) is [2-[(E)-[(E)-(5-heptyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-iodobenzenesulfonate.
What is the SMILES notation for [2-[(E)-[(E)-(5-heptyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-iodobenzenesulfonate?
The canonical SMILES for [2-[(E)-[(E)-(5-heptyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-iodobenzenesulfonate is CCCCCCCC1S/C(=N/N=C/c2ccccc2OS(=O)(=O)c2ccc(I)cc2)NC1=O.
What is the InChIKey of [2-[(E)-[(E)-(5-heptyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-iodobenzenesulfonate?
The InChIKey is QXULVHXBSSFYBJ-PCLIKHOPSA-N. The full InChI is InChI=1S/C23H26IN3O4S2/c1-2-3-4-5-6-11-21-22(28)26-23(32-21)27-25-16-17-9-7-8-10-20(17)31-33(29,30)19-14-12-18(24)13-15-19/h7-10,12-16,21H,2-6,11H2,1H3,(H,26,27,28)/b25-16+.
What are the key properties of [2-[(E)-[(E)-(5-heptyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-iodobenzenesulfonate?
[2-[(E)-[(E)-(5-heptyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-iodobenzenesulfonate has a molecular weight of 599.52 g/mol, XLogP of 5.34, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[(E)-(5-heptyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-iodobenzenesulfonate is sourced from PubChem (CID 171977250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).