2-[(5Z)-5-[[10-hexyl-7-(4-methylphenyl)phenothiazin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C31H30N2O3S3 — CID 57409184

About 2-[(5Z)-5-[[10-hexyl-7-(4-methylphenyl)phenothiazin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[[10-hexyl-7-(4-methylphenyl)phenothiazin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 57409184) has the molecular formula C31H30N2O3S3 and a molecular weight of 574.79 g/mol. Its IUPAC name is 2-[(5Z)-5-[[10-hexyl-7-(4-methylphenyl)phenothiazin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[10-hexyl-7-(4-methylphenyl)phenothiazin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 57409184
• Molecular Formula: C31H30N2O3S3
• Molecular Weight: 574.79 g/mol
• Exact Mass: 574.14
• IUPAC Name: 2-[(5Z)-5-[[10-hexyl-7-(4-methylphenyl)phenothiazin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CCCCCCN1c2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)cc2Sc2cc(-c3ccc(C)cc3)ccc21
• InChI: InChI=1S/C31H30N2O3S3/c1-3-4-5-6-15-32-24-13-9-21(17-28-30(36)33(19-29(34)35)31(37)39-28)16-26(24)38-27-18-23(12-14-25(27)32)22-10-7-20(2)8-11-22/h7-14,16-18H,3-6,15,19H2,1-2H3,(H,34,35)/b28-17-
• InChIKey: OCBBFDXECSDHSE-QRQIAZFYSA-N
• XLogP: 8.13
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.79
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[10-hexyl-7-(4-methylphenyl)phenothiazin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5Z)-5-[[10-hexyl-7-(4-methylphenyl)phenothiazin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 57409184) is 2-[(5Z)-5-[[10-hexyl-7-(4-methylphenyl)phenothiazin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(5Z)-5-[[10-hexyl-7-(4-methylphenyl)phenothiazin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(5Z)-5-[[10-hexyl-7-(4-methylphenyl)phenothiazin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCCCCCN1c2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)cc2Sc2cc(-c3ccc(C)cc3)ccc21.

What is the InChIKey of 2-[(5Z)-5-[[10-hexyl-7-(4-methylphenyl)phenothiazin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is OCBBFDXECSDHSE-QRQIAZFYSA-N. The full InChI is InChI=1S/C31H30N2O3S3/c1-3-4-5-6-15-32-24-13-9-21(17-28-30(36)33(19-29(34)35)31(37)39-28)16-26(24)38-27-18-23(12-14-25(27)32)22-10-7-20(2)8-11-22/h7-14,16-18H,3-6,15,19H2,1-2H3,(H,34,35)/b28-17-.

What are the key properties of 2-[(5Z)-5-[[10-hexyl-7-(4-methylphenyl)phenothiazin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

2-[(5Z)-5-[[10-hexyl-7-(4-methylphenyl)phenothiazin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 574.79 g/mol, XLogP of 8.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[10-hexyl-7-(4-methylphenyl)phenothiazin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 57409184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).