4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]benzamide

C17H16N4O4S — CID 135878461

IUPAC4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]benzamide
SMILESNC(=O)c1ccc(NC(=O)CC/N=C2\NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C17H16N4O4S/c18-16(23)11-5-7-12(8-6-11)20-15(22)9-10-19-17-13-3-1-2-4-14(13)26(24,25)21-17/h1-8H,9-10H2,(H2,18,23)(H,19,21)(H,20,22)
InChIKeyOEMCPERIFFDSLP-UHFFFAOYSA-N
MW372.41 g/mol
LogP0.85
Rot. Bonds5

About 4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]benzamide

4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]benzamide (PubChem CID 135878461) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is 4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]benzamide.

Molecular Properties

Compound Name4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]benzamide
PubChem CID135878461
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC Name4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]benzamide
SMILESNC(=O)c1ccc(NC(=O)CC/N=C2\NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C17H16N4O4S/c18-16(23)11-5-7-12(8-6-11)20-15(22)9-10-19-17-13-3-1-2-4-14(13)26(24,25)21-17/h1-8H,9-10H2,(H2,18,23)(H,19,21)(H,20,22)
InChIKeyOEMCPERIFFDSLP-UHFFFAOYSA-N
XLogP0.85
TPSA130.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]benzamide?
The IUPAC name of 4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]benzamide (CID 135878461) is 4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]benzamide.
What is the SMILES notation for 4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]benzamide?
The canonical SMILES for 4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]benzamide is NC(=O)c1ccc(NC(=O)CC/N=C2\NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]benzamide?
The InChIKey is OEMCPERIFFDSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S/c18-16(23)11-5-7-12(8-6-11)20-15(22)9-10-19-17-13-3-1-2-4-14(13)26(24,25)21-17/h1-8H,9-10H2,(H2,18,23)(H,19,21)(H,20,22).
What are the key properties of 4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]benzamide?
4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]benzamide has a molecular weight of 372.41 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]benzamide is sourced from PubChem (CID 135878461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).