2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[4-methyl-4-(5-methylfuran-2-yl)pentan-2-ylidene]amino]acetamide

C20H23N3O2S2 — CID 3776386

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[4-methyl-4-(5-methylfuran-2-yl)pentan-2-ylidene]amino]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[4-methyl-4-(5-methylfuran-2-yl)pentan-2-ylidene]amino]acetamide (PubChem CID 3776386) has the molecular formula C20H23N3O2S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[4-methyl-4-(5-methylfuran-2-yl)pentan-2-ylidene]amino]acetamide.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[4-methyl-4-(5-methylfuran-2-yl)pentan-2-ylidene]amino]acetamide
• PubChem CID: 3776386
• Molecular Formula: C20H23N3O2S2
• Molecular Weight: 401.56 g/mol
• Exact Mass: 401.12
• IUPAC Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[4-methyl-4-(5-methylfuran-2-yl)pentan-2-ylidene]amino]acetamide
• SMILES: CC(CC(C)(C)c1ccc(C)o1)=NNC(=O)CSc1nc2ccccc2s1
• InChI: InChI=1S/C20H23N3O2S2/c1-13(11-20(3,4)17-10-9-14(2)25-17)22-23-18(24)12-26-19-21-15-7-5-6-8-16(15)27-19/h5-10H,11-12H2,1-4H3,(H,23,24)
• InChIKey: RYUHHQKRPQXCIO-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 67.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.56
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[4-methyl-4-(5-methylfuran-2-yl)pentan-2-ylidene]amino]acetamide?

The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[4-methyl-4-(5-methylfuran-2-yl)pentan-2-ylidene]amino]acetamide (CID 3776386) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[4-methyl-4-(5-methylfuran-2-yl)pentan-2-ylidene]amino]acetamide.

What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[4-methyl-4-(5-methylfuran-2-yl)pentan-2-ylidene]amino]acetamide?

The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[4-methyl-4-(5-methylfuran-2-yl)pentan-2-ylidene]amino]acetamide is CC(CC(C)(C)c1ccc(C)o1)=NNC(=O)CSc1nc2ccccc2s1.

What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[4-methyl-4-(5-methylfuran-2-yl)pentan-2-ylidene]amino]acetamide?

The InChIKey is RYUHHQKRPQXCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S2/c1-13(11-20(3,4)17-10-9-14(2)25-17)22-23-18(24)12-26-19-21-15-7-5-6-8-16(15)27-19/h5-10H,11-12H2,1-4H3,(H,23,24).

What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[4-methyl-4-(5-methylfuran-2-yl)pentan-2-ylidene]amino]acetamide?

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[4-methyl-4-(5-methylfuran-2-yl)pentan-2-ylidene]amino]acetamide has a molecular weight of 401.56 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[4-methyl-4-(5-methylfuran-2-yl)pentan-2-ylidene]amino]acetamide is sourced from PubChem (CID 3776386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).