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

C25H31N3O5S2 — CID 171977257

IUPAC[4-[(E)-[(E)-(5-heptyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCCCCCCCC1S/C(=N/N=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)NC1=O
InChIInChI=1S/C25H31N3O5S2/c1-4-5-6-7-8-9-23-24(29)27-25(34-23)28-26-17-19-12-15-21(22(16-19)32-3)33-35(30,31)20-13-10-18(2)11-14-20/h10-17,23H,4-9H2,1-3H3,(H,27,28,29)/b26-17+
InChIKeyFHKOQCXKWNUPQT-YZSQISJMSA-N
MW517.67 g/mol
LogP5.05
Rot. Bonds12

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

[4-[(E)-[(E)-(5-heptyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 171977257) has the molecular formula C25H31N3O5S2 and a molecular weight of 517.67 g/mol. Its IUPAC name is [4-[(E)-[(E)-(5-heptyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-[(E)-(5-heptyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
PubChem CID171977257
Molecular FormulaC25H31N3O5S2
Molecular Weight517.67 g/mol
Exact Mass517.17
IUPAC Name[4-[(E)-[(E)-(5-heptyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCCCCCCCC1S/C(=N/N=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)NC1=O
InChIInChI=1S/C25H31N3O5S2/c1-4-5-6-7-8-9-23-24(29)27-25(34-23)28-26-17-19-12-15-21(22(16-19)32-3)33-35(30,31)20-13-10-18(2)11-14-20/h10-17,23H,4-9H2,1-3H3,(H,27,28,29)/b26-17+
InChIKeyFHKOQCXKWNUPQT-YZSQISJMSA-N
XLogP5.05
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

[4-[(E)-[(E)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 171977260
(2Z,5R)-2-[(Z)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-heptyl-1,3-thiazolidin-4-one
CID 135820684
(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-heptyl-1,3-thiazolidin-4-one
CID 135437549
[2-[[(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-methylbenzenesulfonate
CID 135521917
[4-[(Z)-[(Z)-[(5R)-5-decyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 136911566
[2-methoxy-4-[[(E)-(4-oxo-5-tetradecyl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2-methyl-5-nitrobenzenesulfonate
CID 135881841
2-[2-[(E)-[3-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 172923083
[3-[[(E)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate
CID 135848281
[3-[(Z)-[(Z)-[(5S)-5-hexadecyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 136911824
[2-[(E)-[(E)-(5-heptyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-iodobenzenesulfonate
CID 171977250
(2Z,5S)-2-[(Z)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-ethyl-1,3-thiazolidin-4-one
CID 135852398
2-[(2Z,5R)-2-[(Z)-[3-ethoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135884927

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(E)-(5-heptyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(E)-[(E)-(5-heptyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate (CID 171977257) is [4-[(E)-[(E)-(5-heptyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(E)-[(E)-(5-heptyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(E)-[(E)-(5-heptyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate is CCCCCCCC1S/C(=N/N=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)NC1=O.
What is the InChIKey of [4-[(E)-[(E)-(5-heptyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is FHKOQCXKWNUPQT-YZSQISJMSA-N. The full InChI is InChI=1S/C25H31N3O5S2/c1-4-5-6-7-8-9-23-24(29)27-25(34-23)28-26-17-19-12-15-21(22(16-19)32-3)33-35(30,31)20-13-10-18(2)11-14-20/h10-17,23H,4-9H2,1-3H3,(H,27,28,29)/b26-17+.
What are the key properties of [4-[(E)-[(E)-(5-heptyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
[4-[(E)-[(E)-(5-heptyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 517.67 g/mol, XLogP of 5.05, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(E)-(5-heptyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 171977257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).