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

C20H21N3O2S2 — CID 18880419

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

N-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexanecarboxamide (PubChem CID 18880419) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexanecarboxamide
• PubChem CID: 18880419
• Molecular Formula: C20H21N3O2S2
• Molecular Weight: 399.54 g/mol
• Exact Mass: 399.11
• IUPAC Name: N-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexanecarboxamide
• SMILES: Cn1cc(/C=C2\SC(=S)N(NC(=O)C3CCCCC3)C2=O)c2ccccc21
• InChI: InChI=1S/C20H21N3O2S2/c1-22-12-14(15-9-5-6-10-16(15)22)11-17-19(25)23(20(26)27-17)21-18(24)13-7-3-2-4-8-13/h5-6,9-13H,2-4,7-8H2,1H3,(H,21,24)/b17-11-
• InChIKey: RIASVEHQPPHYTG-BOPFTXTBSA-N
• XLogP: 3.99
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.54
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexanecarboxamide?

The IUPAC name of N-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexanecarboxamide (CID 18880419) is N-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexanecarboxamide.

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

The canonical SMILES for N-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexanecarboxamide is Cn1cc(/C=C2\SC(=S)N(NC(=O)C3CCCCC3)C2=O)c2ccccc21.

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

The InChIKey is RIASVEHQPPHYTG-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-22-12-14(15-9-5-6-10-16(15)22)11-17-19(25)23(20(26)27-17)21-18(24)13-7-3-2-4-8-13/h5-6,9-13H,2-4,7-8H2,1H3,(H,21,24)/b17-11-.

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

N-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexanecarboxamide has a molecular weight of 399.54 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexanecarboxamide is sourced from PubChem (CID 18880419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).