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

C17H15N3O4S2 — CID 135465004

IUPAC[4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C=NN=C3NC(=O)CS3)cc2)cc1
InChIInChI=1S/C17H15N3O4S2/c1-12-2-8-15(9-3-12)26(22,23)24-14-6-4-13(5-7-14)10-18-20-17-19-16(21)11-25-17/h2-10H,11H2,1H3,(H,19,20,21)
InChIKeyOVDYSETYMAUYRV-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.32
Rot. Bonds5

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

[4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 135465004) has the molecular formula C17H15N3O4S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is [4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID135465004
Molecular FormulaC17H15N3O4S2
Molecular Weight389.46 g/mol
Exact Mass389.05
IUPAC Name[4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C=NN=C3NC(=O)CS3)cc2)cc1
InChIInChI=1S/C17H15N3O4S2/c1-12-2-8-15(9-3-12)26(22,23)24-14-6-4-13(5-7-14)10-18-20-17-19-16(21)11-25-17/h2-10H,11H2,1H3,(H,19,20,21)
InChIKeyOVDYSETYMAUYRV-UHFFFAOYSA-N
XLogP2.32
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.32
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-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate (CID 135465004) is [4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(C=NN=C3NC(=O)CS3)cc2)cc1.
What is the InChIKey of [4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is OVDYSETYMAUYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S2/c1-12-2-8-15(9-3-12)26(22,23)24-14-6-4-13(5-7-14)10-18-20-17-19-16(21)11-25-17/h2-10H,11H2,1H3,(H,19,20,21).
What are the key properties of [4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
[4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 389.46 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 135465004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).