[4-methyl-2-[[[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate

C19H19N3O5S2 — CID 137231438

IUPAC[4-methyl-2-[[[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccc(C)cc2C=NN=C2NC(=O)[C@H](C)S2)cc1
InChIInChI=1S/C19H19N3O5S2/c1-12-4-9-17(27-29(24,25)16-7-5-15(26-3)6-8-16)14(10-12)11-20-22-19-21-18(23)13(2)28-19/h4-11,13H,1-3H3,(H,21,22,23)/t13-/m0/s1
InChIKeySLVUBFKFXXTVPX-ZDUSSCGKSA-N
MW433.51 g/mol
LogP2.71
Rot. Bonds6

About [4-methyl-2-[[[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate

[4-methyl-2-[[[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate (PubChem CID 137231438) has the molecular formula C19H19N3O5S2 and a molecular weight of 433.51 g/mol. Its IUPAC name is [4-methyl-2-[[[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[4-methyl-2-[[[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate
PubChem CID137231438
Molecular FormulaC19H19N3O5S2
Molecular Weight433.51 g/mol
Exact Mass433.08
IUPAC Name[4-methyl-2-[[[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccc(C)cc2C=NN=C2NC(=O)[C@H](C)S2)cc1
InChIInChI=1S/C19H19N3O5S2/c1-12-4-9-17(27-29(24,25)16-7-5-15(26-3)6-8-16)14(10-12)11-20-22-19-21-18(23)13(2)28-19/h4-11,13H,1-3H3,(H,21,22,23)/t13-/m0/s1
InChIKeySLVUBFKFXXTVPX-ZDUSSCGKSA-N
XLogP2.71
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.71
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-[(E)-[(Z)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate
CID 135588499
[1-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzenesulfonate
CID 135851771
[4-methyl-2-[(Z)-[(E)-[(5R)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate
CID 135682619
(2Z,5S)-2-[(E)-(2,5-dimethoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 135906029
[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
[2-[[(E)-(5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-methyl-3-nitrobenzenesulfonate
CID 135817569
[2-methyl-6-[[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 135621657
[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-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate
CID 135911911
2-[(2Z,5R)-2-[(Z)-[3-ethoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135884927

Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-[[[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate?
The IUPAC name of [4-methyl-2-[[[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate (CID 137231438) is [4-methyl-2-[[[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate.
What is the SMILES notation for [4-methyl-2-[[[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate?
The canonical SMILES for [4-methyl-2-[[[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)Oc2ccc(C)cc2C=NN=C2NC(=O)[C@H](C)S2)cc1.
What is the InChIKey of [4-methyl-2-[[[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate?
The InChIKey is SLVUBFKFXXTVPX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19N3O5S2/c1-12-4-9-17(27-29(24,25)16-7-5-15(26-3)6-8-16)14(10-12)11-20-22-19-21-18(23)13(2)28-19/h4-11,13H,1-3H3,(H,21,22,23)/t13-/m0/s1.
What are the key properties of [4-methyl-2-[[[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate?
[4-methyl-2-[[[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate has a molecular weight of 433.51 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-[[[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 137231438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).