[2-[(E)-[(Z)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-6-methylphenyl] 4-chlorobenzenesulfonate

C27H34ClN3O4S2 — CID 135576488

IUPAC[2-[(E)-[(Z)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-6-methylphenyl] 4-chlorobenzenesulfonate
SMILESCCCCCCCCCCC1S/C(=N\N=C\c2cccc(C)c2OS(=O)(=O)c2ccc(Cl)cc2)NC1=O
InChIInChI=1S/C27H34ClN3O4S2/c1-3-4-5-6-7-8-9-10-14-24-26(32)30-27(36-24)31-29-19-21-13-11-12-20(2)25(21)35-37(33,34)23-17-15-22(28)16-18-23/h11-13,15-19,24H,3-10,14H2,1-2H3,(H,30,31,32)/b29-19+
InChIKeyBZNDPNCBNAXKON-VUTHCHCSSA-N
MW564.17 g/mol
LogP6.87
Rot. Bonds14

About [2-[(E)-[(Z)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-6-methylphenyl] 4-chlorobenzenesulfonate

[2-[(E)-[(Z)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-6-methylphenyl] 4-chlorobenzenesulfonate (PubChem CID 135576488) has the molecular formula C27H34ClN3O4S2 and a molecular weight of 564.17 g/mol. Its IUPAC name is [2-[(E)-[(Z)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-6-methylphenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[2-[(E)-[(Z)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-6-methylphenyl] 4-chlorobenzenesulfonate
PubChem CID135576488
Molecular FormulaC27H34ClN3O4S2
Molecular Weight564.17 g/mol
Exact Mass563.17
IUPAC Name[2-[(E)-[(Z)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-6-methylphenyl] 4-chlorobenzenesulfonate
SMILESCCCCCCCCCCC1S/C(=N\N=C\c2cccc(C)c2OS(=O)(=O)c2ccc(Cl)cc2)NC1=O
InChIInChI=1S/C27H34ClN3O4S2/c1-3-4-5-6-7-8-9-10-14-24-26(32)30-27(36-24)31-29-19-21-13-11-12-20(2)25(21)35-37(33,34)23-17-15-22(28)16-18-23/h11-13,15-19,24H,3-10,14H2,1-2H3,(H,30,31,32)/b29-19+
InChIKeyBZNDPNCBNAXKON-VUTHCHCSSA-N
XLogP6.87
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.17
LogP ≤ 56.87
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': '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-heptyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-iodobenzenesulfonate
CID 171977250
[2-[[(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-methylbenzenesulfonate
CID 135521917
[2-methyl-6-[[(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-ethoxybenzenesulfonate
CID 135537956
[2-methyl-6-[[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-ethoxybenzenesulfonate
CID 135700410
[4-[(Z)-[(Z)-[(5R)-5-decyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 136911566
[2-methyl-6-[[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 135621657
[2-methyl-6-[[(Z)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-propan-2-ylbenzenesulfonate
CID 135877876
[2-methyl-6-[(Z)-[(Z)-[(5R)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-iodobenzenesulfonate
CID 136911787
[2-methyl-6-[[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 135794707
[2-methyl-6-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate
CID 135911911
[3-[[(E)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate
CID 135848281
[4-[(E)-[(E)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 171977260

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[(Z)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-6-methylphenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [2-[(E)-[(Z)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-6-methylphenyl] 4-chlorobenzenesulfonate (CID 135576488) is [2-[(E)-[(Z)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-6-methylphenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [2-[(E)-[(Z)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-6-methylphenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [2-[(E)-[(Z)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-6-methylphenyl] 4-chlorobenzenesulfonate is CCCCCCCCCCC1S/C(=N\N=C\c2cccc(C)c2OS(=O)(=O)c2ccc(Cl)cc2)NC1=O.
What is the InChIKey of [2-[(E)-[(Z)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-6-methylphenyl] 4-chlorobenzenesulfonate?
The InChIKey is BZNDPNCBNAXKON-VUTHCHCSSA-N. The full InChI is InChI=1S/C27H34ClN3O4S2/c1-3-4-5-6-7-8-9-10-14-24-26(32)30-27(36-24)31-29-19-21-13-11-12-20(2)25(21)35-37(33,34)23-17-15-22(28)16-18-23/h11-13,15-19,24H,3-10,14H2,1-2H3,(H,30,31,32)/b29-19+.
What are the key properties of [2-[(E)-[(Z)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-6-methylphenyl] 4-chlorobenzenesulfonate?
[2-[(E)-[(Z)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-6-methylphenyl] 4-chlorobenzenesulfonate has a molecular weight of 564.17 g/mol, XLogP of 6.87, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[(Z)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-6-methylphenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 135576488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).