[1-[(E)-[(E)-(4-oxo-5-propan-2-yl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]naphthalen-2-yl] 3-chloro-4-methylbenzenesulfonate

C24H22ClN3O4S2 — CID 135437581

About [1-[(E)-[(E)-(4-oxo-5-propan-2-yl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]naphthalen-2-yl] 3-chloro-4-methylbenzenesulfonate

[1-[(E)-[(E)-(4-oxo-5-propan-2-yl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]naphthalen-2-yl] 3-chloro-4-methylbenzenesulfonate (PubChem CID 135437581) has the molecular formula C24H22ClN3O4S2 and a molecular weight of 516.04 g/mol. Its IUPAC name is [1-[(E)-[(E)-(4-oxo-5-propan-2-yl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]naphthalen-2-yl] 3-chloro-4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [1-[(E)-[(E)-(4-oxo-5-propan-2-yl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]naphthalen-2-yl] 3-chloro-4-methylbenzenesulfonate
• PubChem CID: 135437581
• Molecular Formula: C24H22ClN3O4S2
• Molecular Weight: 516.04 g/mol
• Exact Mass: 515.07
• IUPAC Name: [1-[(E)-[(E)-(4-oxo-5-propan-2-yl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]naphthalen-2-yl] 3-chloro-4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2/C=N/N=C2\NC(=O)C(C(C)C)S2)cc1Cl
• InChI: InChI=1S/C24H22ClN3O4S2/c1-14(2)22-23(29)27-24(33-22)28-26-13-19-18-7-5-4-6-16(18)9-11-21(19)32-34(30,31)17-10-8-15(3)20(25)12-17/h4-14,22H,1-3H3,(H,27,28,29)/b26-13+
• InChIKey: YMWNIHGZLVVQFU-LGJNPRDNSA-N
• XLogP: 5.15
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.04
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of [1-[(E)-[(E)-(4-oxo-5-propan-2-yl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]naphthalen-2-yl] 3-chloro-4-methylbenzenesulfonate?

The IUPAC name of [1-[(E)-[(E)-(4-oxo-5-propan-2-yl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]naphthalen-2-yl] 3-chloro-4-methylbenzenesulfonate (CID 135437581) is [1-[(E)-[(E)-(4-oxo-5-propan-2-yl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]naphthalen-2-yl] 3-chloro-4-methylbenzenesulfonate.

What is the SMILES notation for [1-[(E)-[(E)-(4-oxo-5-propan-2-yl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]naphthalen-2-yl] 3-chloro-4-methylbenzenesulfonate?

The canonical SMILES for [1-[(E)-[(E)-(4-oxo-5-propan-2-yl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]naphthalen-2-yl] 3-chloro-4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2/C=N/N=C2\NC(=O)C(C(C)C)S2)cc1Cl.

What is the InChIKey of [1-[(E)-[(E)-(4-oxo-5-propan-2-yl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]naphthalen-2-yl] 3-chloro-4-methylbenzenesulfonate?

The InChIKey is YMWNIHGZLVVQFU-LGJNPRDNSA-N. The full InChI is InChI=1S/C24H22ClN3O4S2/c1-14(2)22-23(29)27-24(33-22)28-26-13-19-18-7-5-4-6-16(18)9-11-21(19)32-34(30,31)17-10-8-15(3)20(25)12-17/h4-14,22H,1-3H3,(H,27,28,29)/b26-13+.

What are the key properties of [1-[(E)-[(E)-(4-oxo-5-propan-2-yl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]naphthalen-2-yl] 3-chloro-4-methylbenzenesulfonate?

[1-[(E)-[(E)-(4-oxo-5-propan-2-yl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]naphthalen-2-yl] 3-chloro-4-methylbenzenesulfonate has a molecular weight of 516.04 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(E)-[(E)-(4-oxo-5-propan-2-yl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]naphthalen-2-yl] 3-chloro-4-methylbenzenesulfonate is sourced from PubChem (CID 135437581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).