2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methoxy-1,3-benzothiazol-2-yl)hexanamide

C21H22N4O4S2 — CID 135883173

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methoxy-1,3-benzothiazol-2-yl)hexanamide

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methoxy-1,3-benzothiazol-2-yl)hexanamide (PubChem CID 135883173) has the molecular formula C21H22N4O4S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methoxy-1,3-benzothiazol-2-yl)hexanamide.

Molecular Properties

• Compound Name: 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methoxy-1,3-benzothiazol-2-yl)hexanamide
• PubChem CID: 135883173
• Molecular Formula: C21H22N4O4S2
• Molecular Weight: 458.57 g/mol
• Exact Mass: 458.11
• IUPAC Name: 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methoxy-1,3-benzothiazol-2-yl)hexanamide
• SMILES: CCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1nc2c(OC)cccc2s1
• InChI: InChI=1S/C21H22N4O4S2/c1-3-4-9-14(22-19-13-8-5-6-12-17(13)31(27,28)25-19)20(26)24-21-23-18-15(29-2)10-7-11-16(18)30-21/h5-8,10-12,14H,3-4,9H2,1-2H3,(H,22,25)(H,23,24,26)
• InChIKey: CEUHRXRGZKRQLB-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 109.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.57
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methoxy-1,3-benzothiazol-2-yl)hexanamide?

The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methoxy-1,3-benzothiazol-2-yl)hexanamide (CID 135883173) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methoxy-1,3-benzothiazol-2-yl)hexanamide.

What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methoxy-1,3-benzothiazol-2-yl)hexanamide?

The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methoxy-1,3-benzothiazol-2-yl)hexanamide is CCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1nc2c(OC)cccc2s1.

What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methoxy-1,3-benzothiazol-2-yl)hexanamide?

The InChIKey is CEUHRXRGZKRQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S2/c1-3-4-9-14(22-19-13-8-5-6-12-17(13)31(27,28)25-19)20(26)24-21-23-18-15(29-2)10-7-11-16(18)30-21/h5-8,10-12,14H,3-4,9H2,1-2H3,(H,22,25)(H,23,24,26).

What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methoxy-1,3-benzothiazol-2-yl)hexanamide?

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methoxy-1,3-benzothiazol-2-yl)hexanamide has a molecular weight of 458.57 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methoxy-1,3-benzothiazol-2-yl)hexanamide is sourced from PubChem (CID 135883173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).