[4-methyl-2-[(Z)-[(E)-[(5R)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate

C18H15Br2N3O4S2 — CID 135682619

IUPAC[4-methyl-2-[(Z)-[(E)-[(5R)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2cc(Br)ccc2Br)c(/C=N\N=C2/NC(=O)[C@@H](C)S2)c1
InChIInChI=1S/C18H15Br2N3O4S2/c1-10-3-6-15(27-29(25,26)16-8-13(19)4-5-14(16)20)12(7-10)9-21-23-18-22-17(24)11(2)28-18/h3-9,11H,1-2H3,(H,22,23,24)/b21-9-/t11-/m1/s1
InChIKeyNVFLKMYWFVIMKA-LBUZSKGWSA-N
MW561.28 g/mol
LogP4.23
Rot. Bonds5

About [4-methyl-2-[(Z)-[(E)-[(5R)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate

[4-methyl-2-[(Z)-[(E)-[(5R)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate (PubChem CID 135682619) has the molecular formula C18H15Br2N3O4S2 and a molecular weight of 561.28 g/mol. Its IUPAC name is [4-methyl-2-[(Z)-[(E)-[(5R)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate.

Molecular Properties

Compound Name[4-methyl-2-[(Z)-[(E)-[(5R)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate
PubChem CID135682619
Molecular FormulaC18H15Br2N3O4S2
Molecular Weight561.28 g/mol
Exact Mass558.89
IUPAC Name[4-methyl-2-[(Z)-[(E)-[(5R)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2cc(Br)ccc2Br)c(/C=N\N=C2/NC(=O)[C@@H](C)S2)c1
InChIInChI=1S/C18H15Br2N3O4S2/c1-10-3-6-15(27-29(25,26)16-8-13(19)4-5-14(16)20)12(7-10)9-21-23-18-22-17(24)11(2)28-18/h3-9,11H,1-2H3,(H,22,23,24)/b21-9-/t11-/m1/s1
InChIKeyNVFLKMYWFVIMKA-LBUZSKGWSA-N
XLogP4.23
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.28
LogP ≤ 54.23
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-methoxy-4-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate
CID 135437568
[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
[3-[(Z)-[(Z)-[(5R)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate
CID 136911778
[2-[[(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-methylbenzenesulfonate
CID 135521917
(2Z,5S)-2-[(E)-(2,5-dimethoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 135906029
[2-methyl-6-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,4,6-trimethylbenzenesulfonate
CID 135951009
(2Z,5S)-5-methyl-2-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135852057
(2E)-5-methyl-2-[(4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135925722
(2,5-dimethylphenyl) 2,5-dibromobenzenesulfonate
CID 21210257
[2-[[(E)-(5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-methyl-3-nitrobenzenesulfonate
CID 135817569
(5R)-2-[(Z)-(2-methoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 136747843

Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-[(Z)-[(E)-[(5R)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate?
The IUPAC name of [4-methyl-2-[(Z)-[(E)-[(5R)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate (CID 135682619) is [4-methyl-2-[(Z)-[(E)-[(5R)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate.
What is the SMILES notation for [4-methyl-2-[(Z)-[(E)-[(5R)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate?
The canonical SMILES for [4-methyl-2-[(Z)-[(E)-[(5R)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate is Cc1ccc(OS(=O)(=O)c2cc(Br)ccc2Br)c(/C=N\N=C2/NC(=O)[C@@H](C)S2)c1.
What is the InChIKey of [4-methyl-2-[(Z)-[(E)-[(5R)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate?
The InChIKey is NVFLKMYWFVIMKA-LBUZSKGWSA-N. The full InChI is InChI=1S/C18H15Br2N3O4S2/c1-10-3-6-15(27-29(25,26)16-8-13(19)4-5-14(16)20)12(7-10)9-21-23-18-22-17(24)11(2)28-18/h3-9,11H,1-2H3,(H,22,23,24)/b21-9-/t11-/m1/s1.
What are the key properties of [4-methyl-2-[(Z)-[(E)-[(5R)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate?
[4-methyl-2-[(Z)-[(E)-[(5R)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate has a molecular weight of 561.28 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-[(Z)-[(E)-[(5R)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate is sourced from PubChem (CID 135682619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).