4-[3-(1,3-benzothiazol-2-yl)propanoylamino]benzamide

C17H15N3O2S — CID 2572657

IUPAC4-[3-(1,3-benzothiazol-2-yl)propanoylamino]benzamide
SMILESNC(=O)c1ccc(NC(=O)CCc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H15N3O2S/c18-17(22)11-5-7-12(8-6-11)19-15(21)9-10-16-20-13-3-1-2-4-14(13)23-16/h1-8H,9-10H2,(H2,18,22)(H,19,21)
InChIKeyXONICWASDPQVSS-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.97
Rot. Bonds5

About 4-[3-(1,3-benzothiazol-2-yl)propanoylamino]benzamide

4-[3-(1,3-benzothiazol-2-yl)propanoylamino]benzamide (PubChem CID 2572657) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 4-[3-(1,3-benzothiazol-2-yl)propanoylamino]benzamide.

Molecular Properties

Compound Name4-[3-(1,3-benzothiazol-2-yl)propanoylamino]benzamide
PubChem CID2572657
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name4-[3-(1,3-benzothiazol-2-yl)propanoylamino]benzamide
SMILESNC(=O)c1ccc(NC(=O)CCc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H15N3O2S/c18-17(22)11-5-7-12(8-6-11)19-15(21)9-10-16-20-13-3-1-2-4-14(13)23-16/h1-8H,9-10H2,(H2,18,22)(H,19,21)
InChIKeyXONICWASDPQVSS-UHFFFAOYSA-N
XLogP2.97
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzothiazol-2-yl)propanoylamino]benzamide?
The IUPAC name of 4-[3-(1,3-benzothiazol-2-yl)propanoylamino]benzamide (CID 2572657) is 4-[3-(1,3-benzothiazol-2-yl)propanoylamino]benzamide.
What is the SMILES notation for 4-[3-(1,3-benzothiazol-2-yl)propanoylamino]benzamide?
The canonical SMILES for 4-[3-(1,3-benzothiazol-2-yl)propanoylamino]benzamide is NC(=O)c1ccc(NC(=O)CCc2nc3ccccc3s2)cc1.
What is the InChIKey of 4-[3-(1,3-benzothiazol-2-yl)propanoylamino]benzamide?
The InChIKey is XONICWASDPQVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c18-17(22)11-5-7-12(8-6-11)19-15(21)9-10-16-20-13-3-1-2-4-14(13)23-16/h1-8H,9-10H2,(H2,18,22)(H,19,21).
What are the key properties of 4-[3-(1,3-benzothiazol-2-yl)propanoylamino]benzamide?
4-[3-(1,3-benzothiazol-2-yl)propanoylamino]benzamide has a molecular weight of 325.39 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzothiazol-2-yl)propanoylamino]benzamide is sourced from PubChem (CID 2572657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).