N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]benzamide

C16H15N3O3S — CID 135509065

IUPACN-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]benzamide
SMILESO=C(NCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C16H15N3O3S/c20-16(12-6-2-1-3-7-12)18-11-10-17-15-13-8-4-5-9-14(13)23(21,22)19-15/h1-9H,10-11H2,(H,17,19)(H,18,20)
InChIKeyBWEIWLIAMRKMTG-UHFFFAOYSA-N
MW329.38 g/mol
LogP1.16
Rot. Bonds4

About N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]benzamide

N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]benzamide (PubChem CID 135509065) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]benzamide
PubChem CID135509065
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC NameN-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]benzamide
SMILESO=C(NCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C16H15N3O3S/c20-16(12-6-2-1-3-7-12)18-11-10-17-15-13-8-4-5-9-14(13)23(21,22)19-15/h1-9H,10-11H2,(H,17,19)(H,18,20)
InChIKeyBWEIWLIAMRKMTG-UHFFFAOYSA-N
XLogP1.16
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]benzamide?
The IUPAC name of N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]benzamide (CID 135509065) is N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]benzamide.
What is the SMILES notation for N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]benzamide?
The canonical SMILES for N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]benzamide is O=C(NCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccccc1.
What is the InChIKey of N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]benzamide?
The InChIKey is BWEIWLIAMRKMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c20-16(12-6-2-1-3-7-12)18-11-10-17-15-13-8-4-5-9-14(13)23(21,22)19-15/h1-9H,10-11H2,(H,17,19)(H,18,20).
What are the key properties of N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]benzamide?
N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]benzamide has a molecular weight of 329.38 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]benzamide is sourced from PubChem (CID 135509065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).