2-[(2Z,5R)-2-[(Z)-[2-(naphthalene-1-carbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C23H17N3O5S — CID 135895494

About 2-[(2Z,5R)-2-[(Z)-[2-(naphthalene-1-carbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2Z,5R)-2-[(Z)-[2-(naphthalene-1-carbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135895494) has the molecular formula C23H17N3O5S and a molecular weight of 447.47 g/mol. Its IUPAC name is 2-[(2Z,5R)-2-[(Z)-[2-(naphthalene-1-carbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2Z,5R)-2-[(Z)-[2-(naphthalene-1-carbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
• PubChem CID: 135895494
• Molecular Formula: C23H17N3O5S
• Molecular Weight: 447.47 g/mol
• Exact Mass: 447.09
• IUPAC Name: 2-[(2Z,5R)-2-[(Z)-[2-(naphthalene-1-carbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
• SMILES: O=C(O)C[C@H]1S/C(=N\N=C/c2ccccc2OC(=O)c2cccc3ccccc23)NC1=O
• InChI: InChI=1S/C23H17N3O5S/c27-20(28)12-19-21(29)25-23(32-19)26-24-13-15-7-2-4-11-18(15)31-22(30)17-10-5-8-14-6-1-3-9-16(14)17/h1-11,13,19H,12H2,(H,27,28)(H,25,26,29)/b24-13-/t19-/m1/s1
• InChIKey: DRCUGHZIFJSNRI-RIMPEIONSA-N
• XLogP: 3.46
• TPSA: 117.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.47
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5R)-2-[(Z)-[2-(naphthalene-1-carbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The IUPAC name of 2-[(2Z,5R)-2-[(Z)-[2-(naphthalene-1-carbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135895494) is 2-[(2Z,5R)-2-[(Z)-[2-(naphthalene-1-carbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

What is the SMILES notation for 2-[(2Z,5R)-2-[(Z)-[2-(naphthalene-1-carbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The canonical SMILES for 2-[(2Z,5R)-2-[(Z)-[2-(naphthalene-1-carbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is O=C(O)C[C@H]1S/C(=N\N=C/c2ccccc2OC(=O)c2cccc3ccccc23)NC1=O.

What is the InChIKey of 2-[(2Z,5R)-2-[(Z)-[2-(naphthalene-1-carbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The InChIKey is DRCUGHZIFJSNRI-RIMPEIONSA-N. The full InChI is InChI=1S/C23H17N3O5S/c27-20(28)12-19-21(29)25-23(32-19)26-24-13-15-7-2-4-11-18(15)31-22(30)17-10-5-8-14-6-1-3-9-16(14)17/h1-11,13,19H,12H2,(H,27,28)(H,25,26,29)/b24-13-/t19-/m1/s1.

What are the key properties of 2-[(2Z,5R)-2-[(Z)-[2-(naphthalene-1-carbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

2-[(2Z,5R)-2-[(Z)-[2-(naphthalene-1-carbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 447.47 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z,5R)-2-[(Z)-[2-(naphthalene-1-carbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135895494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).