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

C18H15Br2N3O4S2 — CID 136911778

IUPAC[3-[(Z)-[(Z)-[(5R)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate
SMILESCC[C@H]1S/C(=N\N=C/c2cccc(OS(=O)(=O)c3cc(Br)ccc3Br)c2)NC1=O
InChIInChI=1S/C18H15Br2N3O4S2/c1-2-15-17(24)22-18(28-15)23-21-10-11-4-3-5-13(8-11)27-29(25,26)16-9-12(19)6-7-14(16)20/h3-10,15H,2H2,1H3,(H,22,23,24)/b21-10-/t15-/m1/s1
InChIKeyPIXBHKPEFIQJEL-IZBZYRJBSA-N
MW561.28 g/mol
LogP4.31
Rot. Bonds6

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

[3-[(Z)-[(Z)-[(5R)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate (PubChem CID 136911778) has the molecular formula C18H15Br2N3O4S2 and a molecular weight of 561.28 g/mol. Its IUPAC name is [3-[(Z)-[(Z)-[(5R)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate.

Molecular Properties

Compound Name[3-[(Z)-[(Z)-[(5R)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate
PubChem CID136911778
Molecular FormulaC18H15Br2N3O4S2
Molecular Weight561.28 g/mol
Exact Mass558.89
IUPAC Name[3-[(Z)-[(Z)-[(5R)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate
SMILESCC[C@H]1S/C(=N\N=C/c2cccc(OS(=O)(=O)c3cc(Br)ccc3Br)c2)NC1=O
InChIInChI=1S/C18H15Br2N3O4S2/c1-2-15-17(24)22-18(28-15)23-21-10-11-4-3-5-13(8-11)27-29(25,26)16-9-12(19)6-7-14(16)20/h3-10,15H,2H2,1H3,(H,22,23,24)/b21-10-/t15-/m1/s1
InChIKeyPIXBHKPEFIQJEL-IZBZYRJBSA-N
XLogP4.31
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.28
LogP ≤ 54.31
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

[3-[(Z)-[(E)-[(5S)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 135852385
[3-[[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate
CID 135777967
[3-[(Z)-[(Z)-[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 135893361
[3-[(Z)-[(Z)-[(5S)-5-hexadecyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 136911824
[3-[[(E)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate
CID 135848281
[2-methoxy-4-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate
CID 135437568
[3-[[(Z)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 135711081
[3-[[(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,4,6-trimethylbenzenesulfonate
CID 135424192
[3-[(E)-[(Z)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,4,6-trimethylbenzenesulfonate
CID 135576384
[3-[[(E)-(4-oxo-5-propan-2-yl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 146027617
2-[(2E,5R)-2-[(Z)-(3-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135794986
2-[(2E)-2-[(E)-[3-[(4-bromophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135470700

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-[(Z)-[(5R)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate?
The IUPAC name of [3-[(Z)-[(Z)-[(5R)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate (CID 136911778) is [3-[(Z)-[(Z)-[(5R)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate.
What is the SMILES notation for [3-[(Z)-[(Z)-[(5R)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate?
The canonical SMILES for [3-[(Z)-[(Z)-[(5R)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate is CC[C@H]1S/C(=N\N=C/c2cccc(OS(=O)(=O)c3cc(Br)ccc3Br)c2)NC1=O.
What is the InChIKey of [3-[(Z)-[(Z)-[(5R)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate?
The InChIKey is PIXBHKPEFIQJEL-IZBZYRJBSA-N. The full InChI is InChI=1S/C18H15Br2N3O4S2/c1-2-15-17(24)22-18(28-15)23-21-10-11-4-3-5-13(8-11)27-29(25,26)16-9-12(19)6-7-14(16)20/h3-10,15H,2H2,1H3,(H,22,23,24)/b21-10-/t15-/m1/s1.
What are the key properties of [3-[(Z)-[(Z)-[(5R)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate?
[3-[(Z)-[(Z)-[(5R)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate has a molecular weight of 561.28 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-[(Z)-[(5R)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate is sourced from PubChem (CID 136911778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).