N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

C23H21N3O3S3 — CID 18854278

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 18854278) has the molecular formula C23H21N3O3S3 and a molecular weight of 483.64 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• PubChem CID: 18854278
• Molecular Formula: C23H21N3O3S3
• Molecular Weight: 483.64 g/mol
• Exact Mass: 483.07
• IUPAC Name: N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• SMILES: CCOc1ccc2nc(NC(=O)CCN3C(=O)/C(=C/c4ccc(C)cc4)SC3=S)sc2c1
• InChI: InChI=1S/C23H21N3O3S3/c1-3-29-16-8-9-17-18(13-16)31-22(24-17)25-20(27)10-11-26-21(28)19(32-23(26)30)12-15-6-4-14(2)5-7-15/h4-9,12-13H,3,10-11H2,1-2H3,(H,24,25,27)/b19-12-
• InChIKey: LZZCINNDTYODTE-UNOMPAQXSA-N
• XLogP: 5.23
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.64
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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 N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 18854278) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is CCOc1ccc2nc(NC(=O)CCN3C(=O)/C(=C/c4ccc(C)cc4)SC3=S)sc2c1.

What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The InChIKey is LZZCINNDTYODTE-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H21N3O3S3/c1-3-29-16-8-9-17-18(13-16)31-22(24-17)25-20(27)10-11-26-21(28)19(32-23(26)30)12-15-6-4-14(2)5-7-15/h4-9,12-13H,3,10-11H2,1-2H3,(H,24,25,27)/b19-12-.

What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 483.64 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 18854278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).