N-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide

C28H23N3O3S2 — CID 126354346

About N-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide

N-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide (PubChem CID 126354346) has the molecular formula C28H23N3O3S2 and a molecular weight of 513.64 g/mol. Its IUPAC name is N-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide
• PubChem CID: 126354346
• Molecular Formula: C28H23N3O3S2
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.12
• IUPAC Name: N-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)NN2C(=O)/C(=C/c3c(C)n(Cc4ccccc4)c4ccccc34)SC2=S)cc1
• InChI: InChI=1S/C28H23N3O3S2/c1-18-23(22-10-6-7-11-24(22)30(18)17-19-8-4-3-5-9-19)16-25-27(33)31(28(35)36-25)29-26(32)20-12-14-21(34-2)15-13-20/h3-16H,17H2,1-2H3,(H,29,32)/b25-16-
• InChIKey: NZZJWXXVSLXHIQ-XYGWBWBKSA-N
• XLogP: 5.55
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	5.55
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide?

The IUPAC name of N-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide (CID 126354346) is N-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide.

What is the SMILES notation for N-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide?

The canonical SMILES for N-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide is COc1ccc(C(=O)NN2C(=O)/C(=C/c3c(C)n(Cc4ccccc4)c4ccccc34)SC2=S)cc1.

What is the InChIKey of N-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide?

The InChIKey is NZZJWXXVSLXHIQ-XYGWBWBKSA-N. The full InChI is InChI=1S/C28H23N3O3S2/c1-18-23(22-10-6-7-11-24(22)30(18)17-19-8-4-3-5-9-19)16-25-27(33)31(28(35)36-25)29-26(32)20-12-14-21(34-2)15-13-20/h3-16H,17H2,1-2H3,(H,29,32)/b25-16-.

What are the key properties of N-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide?

N-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide has a molecular weight of 513.64 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide is sourced from PubChem (CID 126354346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).