3-[[(E)-anthracen-9-ylmethylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide

C31H30N4O3S — CID 21229803

About 3-[[(E)-anthracen-9-ylmethylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide

3-[[(E)-anthracen-9-ylmethylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide (PubChem CID 21229803) has the molecular formula C31H30N4O3S and a molecular weight of 538.67 g/mol. Its IUPAC name is 3-[[(E)-anthracen-9-ylmethylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide.

Molecular Properties

• Compound Name: 3-[[(E)-anthracen-9-ylmethylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide
• PubChem CID: 21229803
• Molecular Formula: C31H30N4O3S
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.20
• IUPAC Name: 3-[[(E)-anthracen-9-ylmethylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide
• SMILES: O=C(CCN(/N=C/c1c2ccccc2cc2ccccc12)C1=NS(=O)(=O)c2ccccc21)NC1CCCCC1
• InChI: InChI=1S/C31H30N4O3S/c36-30(33-24-12-2-1-3-13-24)18-19-35(31-27-16-8-9-17-29(27)39(37,38)34-31)32-21-28-25-14-6-4-10-22(25)20-23-11-5-7-15-26(23)28/h4-11,14-17,20-21,24H,1-3,12-13,18-19H2,(H,33,36)/b32-21+
• InChIKey: GRKJBILFVOXUMS-RUMWWMSVSA-N
• XLogP: 5.62
• TPSA: 91.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-anthracen-9-ylmethylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide?

The IUPAC name of 3-[[(E)-anthracen-9-ylmethylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide (CID 21229803) is 3-[[(E)-anthracen-9-ylmethylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide.

What is the SMILES notation for 3-[[(E)-anthracen-9-ylmethylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide?

The canonical SMILES for 3-[[(E)-anthracen-9-ylmethylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide is O=C(CCN(/N=C/c1c2ccccc2cc2ccccc12)C1=NS(=O)(=O)c2ccccc21)NC1CCCCC1.

What is the InChIKey of 3-[[(E)-anthracen-9-ylmethylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide?

The InChIKey is GRKJBILFVOXUMS-RUMWWMSVSA-N. The full InChI is InChI=1S/C31H30N4O3S/c36-30(33-24-12-2-1-3-13-24)18-19-35(31-27-16-8-9-17-29(27)39(37,38)34-31)32-21-28-25-14-6-4-10-22(25)20-23-11-5-7-15-26(23)28/h4-11,14-17,20-21,24H,1-3,12-13,18-19H2,(H,33,36)/b32-21+.

What are the key properties of 3-[[(E)-anthracen-9-ylmethylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide?

3-[[(E)-anthracen-9-ylmethylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide has a molecular weight of 538.67 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(E)-anthracen-9-ylmethylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 21229803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).