[4-[(Z)-[(Z)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-propan-2-ylbenzenesulfonate

C21H23N3O4S2 — CID 171977237

IUPAC[4-[(Z)-[(Z)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-propan-2-ylbenzenesulfonate
SMILESCC(C)c1ccc(S(=O)(=O)Oc2ccc(/C=N\N=C3\NC(=O)C(C)(C)S3)cc2)cc1
InChIInChI=1S/C21H23N3O4S2/c1-14(2)16-7-11-18(12-8-16)30(26,27)28-17-9-5-15(6-10-17)13-22-24-20-23-19(25)21(3,4)29-20/h5-14H,1-4H3,(H,23,24,25)/b22-13-
InChIKeyCFNUGPQVWDUZBP-XKZIYDEJSA-N
MW445.57 g/mol
LogP3.91
Rot. Bonds6

About [4-[(Z)-[(Z)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-propan-2-ylbenzenesulfonate

[4-[(Z)-[(Z)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-propan-2-ylbenzenesulfonate (PubChem CID 171977237) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is [4-[(Z)-[(Z)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-propan-2-ylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(Z)-[(Z)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-propan-2-ylbenzenesulfonate
PubChem CID171977237
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC Name[4-[(Z)-[(Z)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-propan-2-ylbenzenesulfonate
SMILESCC(C)c1ccc(S(=O)(=O)Oc2ccc(/C=N\N=C3\NC(=O)C(C)(C)S3)cc2)cc1
InChIInChI=1S/C21H23N3O4S2/c1-14(2)16-7-11-18(12-8-16)30(26,27)28-17-9-5-15(6-10-17)13-22-24-20-23-19(25)21(3,4)29-20/h5-14H,1-4H3,(H,23,24,25)/b22-13-
InChIKeyCFNUGPQVWDUZBP-XKZIYDEJSA-N
XLogP3.91
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.91
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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Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(Z)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-propan-2-ylbenzenesulfonate?
The IUPAC name of [4-[(Z)-[(Z)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-propan-2-ylbenzenesulfonate (CID 171977237) is [4-[(Z)-[(Z)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-propan-2-ylbenzenesulfonate.
What is the SMILES notation for [4-[(Z)-[(Z)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-propan-2-ylbenzenesulfonate?
The canonical SMILES for [4-[(Z)-[(Z)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-propan-2-ylbenzenesulfonate is CC(C)c1ccc(S(=O)(=O)Oc2ccc(/C=N\N=C3\NC(=O)C(C)(C)S3)cc2)cc1.
What is the InChIKey of [4-[(Z)-[(Z)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-propan-2-ylbenzenesulfonate?
The InChIKey is CFNUGPQVWDUZBP-XKZIYDEJSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-14(2)16-7-11-18(12-8-16)30(26,27)28-17-9-5-15(6-10-17)13-22-24-20-23-19(25)21(3,4)29-20/h5-14H,1-4H3,(H,23,24,25)/b22-13-.
What are the key properties of [4-[(Z)-[(Z)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-propan-2-ylbenzenesulfonate?
[4-[(Z)-[(Z)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-propan-2-ylbenzenesulfonate has a molecular weight of 445.57 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(Z)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-propan-2-ylbenzenesulfonate is sourced from PubChem (CID 171977237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).