naphthalen-1-ylmethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate

C24H24N2O4S — CID 135925632

About naphthalen-1-ylmethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate

naphthalen-1-ylmethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate (PubChem CID 135925632) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is naphthalen-1-ylmethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate.

Molecular Properties

• Compound Name: naphthalen-1-ylmethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
• PubChem CID: 135925632
• Molecular Formula: C24H24N2O4S
• Molecular Weight: 436.53 g/mol
• Exact Mass: 436.15
• IUPAC Name: naphthalen-1-ylmethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
• SMILES: O=C(CCCCC/N=C1\NS(=O)(=O)c2ccccc21)OCc1cccc2ccccc12
• InChI: InChI=1S/C24H24N2O4S/c27-23(30-17-19-11-8-10-18-9-3-4-12-20(18)19)15-2-1-7-16-25-24-21-13-5-6-14-22(21)31(28,29)26-24/h3-6,8-14H,1-2,7,15-17H2,(H,25,26)
• InChIKey: JFTSAYISGRBBCV-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 84.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.53
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate?

The IUPAC name of naphthalen-1-ylmethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate (CID 135925632) is naphthalen-1-ylmethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate.

What is the SMILES notation for naphthalen-1-ylmethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate?

The canonical SMILES for naphthalen-1-ylmethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate is O=C(CCCCC/N=C1\NS(=O)(=O)c2ccccc21)OCc1cccc2ccccc12.

What is the InChIKey of naphthalen-1-ylmethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate?

The InChIKey is JFTSAYISGRBBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4S/c27-23(30-17-19-11-8-10-18-9-3-4-12-20(18)19)15-2-1-7-16-25-24-21-13-5-6-14-22(21)31(28,29)26-24/h3-6,8-14H,1-2,7,15-17H2,(H,25,26).

What are the key properties of naphthalen-1-ylmethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate?

naphthalen-1-ylmethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate has a molecular weight of 436.53 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for naphthalen-1-ylmethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate is sourced from PubChem (CID 135925632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).