2-[5-[[4-oxo-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]indol-1-yl]acetic acid

C31H23N3O4S — CID 136657367

About 2-[5-[[4-oxo-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]indol-1-yl]acetic acid

2-[5-[[4-oxo-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]indol-1-yl]acetic acid (PubChem CID 136657367) has the molecular formula C31H23N3O4S and a molecular weight of 533.61 g/mol. Its IUPAC name is 2-[5-[[4-oxo-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[[4-oxo-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]indol-1-yl]acetic acid
• PubChem CID: 136657367
• Molecular Formula: C31H23N3O4S
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.14
• IUPAC Name: 2-[5-[[4-oxo-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]indol-1-yl]acetic acid
• SMILES: O=C(O)Cn1ccc2cc(/N=C3/NC(=O)C(=Cc4cc5ccccc5cc4OCc4ccccc4)S3)ccc21
• InChI: InChI=1S/C31H23N3O4S/c35-29(36)18-34-13-12-23-15-25(10-11-26(23)34)32-31-33-30(37)28(39-31)17-24-14-21-8-4-5-9-22(21)16-27(24)38-19-20-6-2-1-3-7-20/h1-17H,18-19H2,(H,35,36)(H,32,33,37)
• InChIKey: WMJLBYZTXIMIDF-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 92.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-oxo-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]indol-1-yl]acetic acid?

The IUPAC name of 2-[5-[[4-oxo-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]indol-1-yl]acetic acid (CID 136657367) is 2-[5-[[4-oxo-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]indol-1-yl]acetic acid.

What is the SMILES notation for 2-[5-[[4-oxo-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]indol-1-yl]acetic acid?

The canonical SMILES for 2-[5-[[4-oxo-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]indol-1-yl]acetic acid is O=C(O)Cn1ccc2cc(/N=C3/NC(=O)C(=Cc4cc5ccccc5cc4OCc4ccccc4)S3)ccc21.

What is the InChIKey of 2-[5-[[4-oxo-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]indol-1-yl]acetic acid?

The InChIKey is WMJLBYZTXIMIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N3O4S/c35-29(36)18-34-13-12-23-15-25(10-11-26(23)34)32-31-33-30(37)28(39-31)17-24-14-21-8-4-5-9-22(21)16-27(24)38-19-20-6-2-1-3-7-20/h1-17H,18-19H2,(H,35,36)(H,32,33,37).

What are the key properties of 2-[5-[[4-oxo-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]indol-1-yl]acetic acid?

2-[5-[[4-oxo-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]indol-1-yl]acetic acid has a molecular weight of 533.61 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[4-oxo-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]indol-1-yl]acetic acid is sourced from PubChem (CID 136657367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).