2-anilino-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide

C22H20N6OS2 — CID 56577659

About 2-anilino-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide

2-anilino-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide (PubChem CID 56577659) has the molecular formula C22H20N6OS2 and a molecular weight of 448.58 g/mol. Its IUPAC name is 2-anilino-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-anilino-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide
• PubChem CID: 56577659
• Molecular Formula: C22H20N6OS2
• Molecular Weight: 448.58 g/mol
• Exact Mass: 448.11
• IUPAC Name: 2-anilino-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide
• SMILES: C=CCn1c(-c2sc(NC(=O)c3ccccc3Nc3ccccc3)nc2C)n[nH]c1=S
• InChI: InChI=1S/C22H20N6OS2/c1-3-13-28-19(26-27-22(28)30)18-14(2)23-21(31-18)25-20(29)16-11-7-8-12-17(16)24-15-9-5-4-6-10-15/h3-12,24H,1,13H2,2H3,(H,27,30)(H,23,25,29)
• InChIKey: WEVIOZMNLPQSMM-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 87.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.58
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 2-anilino-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide (CID 56577659) is 2-anilino-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 2-anilino-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 2-anilino-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide is C=CCn1c(-c2sc(NC(=O)c3ccccc3Nc3ccccc3)nc2C)n[nH]c1=S.

What is the InChIKey of 2-anilino-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide?

The InChIKey is WEVIOZMNLPQSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6OS2/c1-3-13-28-19(26-27-22(28)30)18-14(2)23-21(31-18)25-20(29)16-11-7-8-12-17(16)24-15-9-5-4-6-10-15/h3-12,24H,1,13H2,2H3,(H,27,30)(H,23,25,29).

What are the key properties of 2-anilino-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide?

2-anilino-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 448.58 g/mol, XLogP of 5.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-anilino-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 56577659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).