2-[4-[[4-oxo-5-[(3-propan-2-yloxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid

C25H22N2O4S — CID 136614178

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

2-[4-[[4-oxo-5-[(3-propan-2-yloxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid (PubChem CID 136614178) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[4-[[4-oxo-5-[(3-propan-2-yloxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-oxo-5-[(3-propan-2-yloxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
• PubChem CID: 136614178
• Molecular Formula: C25H22N2O4S
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.13
• IUPAC Name: 2-[4-[[4-oxo-5-[(3-propan-2-yloxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
• SMILES: CC(C)Oc1cc2ccccc2cc1C=C1S/C(=N\c2ccc(CC(=O)O)cc2)NC1=O
• InChI: InChI=1S/C25H22N2O4S/c1-15(2)31-21-13-18-6-4-3-5-17(18)12-19(21)14-22-24(30)27-25(32-22)26-20-9-7-16(8-10-20)11-23(28)29/h3-10,12-15H,11H2,1-2H3,(H,28,29)(H,26,27,30)
• InChIKey: HEYDLPCFTOCBPH-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 87.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[4-[[4-oxo-5-[(3-propan-2-yloxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid?

The IUPAC name of 2-[4-[[4-oxo-5-[(3-propan-2-yloxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid (CID 136614178) is 2-[4-[[4-oxo-5-[(3-propan-2-yloxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid.

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

The canonical SMILES for 2-[4-[[4-oxo-5-[(3-propan-2-yloxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid is CC(C)Oc1cc2ccccc2cc1C=C1S/C(=N\c2ccc(CC(=O)O)cc2)NC1=O.

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

The InChIKey is HEYDLPCFTOCBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-15(2)31-21-13-18-6-4-3-5-17(18)12-19(21)14-22-24(30)27-25(32-22)26-20-9-7-16(8-10-20)11-23(28)29/h3-10,12-15H,11H2,1-2H3,(H,28,29)(H,26,27,30).

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

2-[4-[[4-oxo-5-[(3-propan-2-yloxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid has a molecular weight of 446.53 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-oxo-5-[(3-propan-2-yloxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid is sourced from PubChem (CID 136614178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).