[2-[(E)-[(E)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3-chloro-4-methylbenzenesulfonate

C19H18ClN3O4S2 — CID 135576490

IUPAC[2-[(E)-[(E)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3-chloro-4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2/C=N/N=C2\NC(=O)C(C)(C)S2)cc1Cl
InChIInChI=1S/C19H18ClN3O4S2/c1-12-8-9-14(10-15(12)20)29(25,26)27-16-7-5-4-6-13(16)11-21-23-18-22-17(24)19(2,3)28-18/h4-11H,1-3H3,(H,22,23,24)/b21-11+
InChIKeyLSADTPFJTSCHDP-SRZZPIQSSA-N
MW451.96 g/mol
LogP3.75
Rot. Bonds5

About [2-[(E)-[(E)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3-chloro-4-methylbenzenesulfonate

[2-[(E)-[(E)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3-chloro-4-methylbenzenesulfonate (PubChem CID 135576490) has the molecular formula C19H18ClN3O4S2 and a molecular weight of 451.96 g/mol. Its IUPAC name is [2-[(E)-[(E)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3-chloro-4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[(E)-[(E)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3-chloro-4-methylbenzenesulfonate
PubChem CID135576490
Molecular FormulaC19H18ClN3O4S2
Molecular Weight451.96 g/mol
Exact Mass451.04
IUPAC Name[2-[(E)-[(E)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3-chloro-4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2/C=N/N=C2\NC(=O)C(C)(C)S2)cc1Cl
InChIInChI=1S/C19H18ClN3O4S2/c1-12-8-9-14(10-15(12)20)29(25,26)27-16-7-5-4-6-13(16)11-21-23-18-22-17(24)19(2,3)28-18/h4-11H,1-3H3,(H,22,23,24)/b21-11+
InChIKeyLSADTPFJTSCHDP-SRZZPIQSSA-N
XLogP3.75
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(Z)-[(Z)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3-chloro-4-methylbenzenesulfonate
CID 135625976
[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)-[(E)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-6-methylphenyl] 4-tert-butylbenzenesulfonate
CID 135576377
[2-[[(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-acetamidobenzenesulfonate
CID 135407483
[1-[(E)-[(E)-(4-oxo-5-propan-2-yl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]naphthalen-2-yl] 3-chloro-4-methylbenzenesulfonate
CID 135437581
[4-[(Z)-[(Z)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-propan-2-ylbenzenesulfonate
CID 171977237
[2-methyl-6-[[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 135794707
[2-[(E)-[(E)-(5-heptyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-iodobenzenesulfonate
CID 171977250
N-(3-chloro-4-methylphenyl)-2-[(2E)-2-[(E)-(2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135599521
[2-[[(E)-(5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-methyl-3-nitrobenzenesulfonate
CID 135817569

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[(E)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3-chloro-4-methylbenzenesulfonate?
The IUPAC name of [2-[(E)-[(E)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3-chloro-4-methylbenzenesulfonate (CID 135576490) is [2-[(E)-[(E)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3-chloro-4-methylbenzenesulfonate.
What is the SMILES notation for [2-[(E)-[(E)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3-chloro-4-methylbenzenesulfonate?
The canonical SMILES for [2-[(E)-[(E)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3-chloro-4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/N=C2\NC(=O)C(C)(C)S2)cc1Cl.
What is the InChIKey of [2-[(E)-[(E)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3-chloro-4-methylbenzenesulfonate?
The InChIKey is LSADTPFJTSCHDP-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H18ClN3O4S2/c1-12-8-9-14(10-15(12)20)29(25,26)27-16-7-5-4-6-13(16)11-21-23-18-22-17(24)19(2,3)28-18/h4-11H,1-3H3,(H,22,23,24)/b21-11+.
What are the key properties of [2-[(E)-[(E)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3-chloro-4-methylbenzenesulfonate?
[2-[(E)-[(E)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3-chloro-4-methylbenzenesulfonate has a molecular weight of 451.96 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[(E)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3-chloro-4-methylbenzenesulfonate is sourced from PubChem (CID 135576490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).