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

C18H15Br2N3O5S2 — CID 135437568

IUPAC[2-methoxy-4-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate
SMILESCOc1cc(/C=N/N=C2\NC(=O)C(C)S2)ccc1OS(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C18H15Br2N3O5S2/c1-10-17(24)22-18(29-10)23-21-9-11-3-6-14(15(7-11)27-2)28-30(25,26)16-8-12(19)4-5-13(16)20/h3-10H,1-2H3,(H,22,23,24)/b21-9+
InChIKeyRRXKOIOOJRZKDI-ZVBGSRNCSA-N
MW577.28 g/mol
LogP3.93
Rot. Bonds6

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

[2-methoxy-4-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate (PubChem CID 135437568) has the molecular formula C18H15Br2N3O5S2 and a molecular weight of 577.28 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate
PubChem CID135437568
Molecular FormulaC18H15Br2N3O5S2
Molecular Weight577.28 g/mol
Exact Mass574.88
IUPAC Name[2-methoxy-4-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate
SMILESCOc1cc(/C=N/N=C2\NC(=O)C(C)S2)ccc1OS(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C18H15Br2N3O5S2/c1-10-17(24)22-18(29-10)23-21-9-11-3-6-14(15(7-11)27-2)28-30(25,26)16-8-12(19)4-5-13(16)20/h3-10H,1-2H3,(H,22,23,24)/b21-9+
InChIKeyRRXKOIOOJRZKDI-ZVBGSRNCSA-N
XLogP3.93
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.28
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[4-methyl-2-[(Z)-[(E)-[(5R)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate
CID 135682619
(2Z)-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 135711088
(2Z)-2-[(E)-(3-methoxy-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 135693154
[3-[(Z)-[(Z)-[(5R)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate
CID 136911778
(2Z,5S)-2-[(Z)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-ethyl-1,3-thiazolidin-4-one
CID 135852398
(2Z,5S)-2-[(E)-(2,5-dimethoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 135906029
[3-[[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate
CID 135777967
[4-[(E)-[(E)-(5-heptyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 171977257
[4-[(E)-[(E)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 171977260
(2Z)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-phenyl-1,3-thiazolidin-4-one
CID 135942078
[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

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate?
The IUPAC name of [2-methoxy-4-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate (CID 135437568) is [2-methoxy-4-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate.
What is the SMILES notation for [2-methoxy-4-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate?
The canonical SMILES for [2-methoxy-4-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate is COc1cc(/C=N/N=C2\NC(=O)C(C)S2)ccc1OS(=O)(=O)c1cc(Br)ccc1Br.
What is the InChIKey of [2-methoxy-4-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate?
The InChIKey is RRXKOIOOJRZKDI-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H15Br2N3O5S2/c1-10-17(24)22-18(29-10)23-21-9-11-3-6-14(15(7-11)27-2)28-30(25,26)16-8-12(19)4-5-13(16)20/h3-10H,1-2H3,(H,22,23,24)/b21-9+.
What are the key properties of [2-methoxy-4-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate?
[2-methoxy-4-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate has a molecular weight of 577.28 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate is sourced from PubChem (CID 135437568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).