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

C17H15N3O6S — CID 122186703

IUPACN-hydroxy-4-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide
SMILESO=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(C(=O)NO)cc1
InChIInChI=1S/C17H15N3O6S/c21-15(18-12-7-5-11(6-8-12)16(22)19-24)9-10-20-17(23)13-3-1-2-4-14(13)27(20,25)26/h1-8,24H,9-10H2,(H,18,21)(H,19,22)
InChIKeyZYZKSMWFEWUHDU-UHFFFAOYSA-N
MW389.39 g/mol
LogP0.98
Rot. Bonds5

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

N-hydroxy-4-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide (PubChem CID 122186703) has the molecular formula C17H15N3O6S and a molecular weight of 389.39 g/mol. Its IUPAC name is N-hydroxy-4-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide.

Molecular Properties

Compound NameN-hydroxy-4-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide
PubChem CID122186703
Molecular FormulaC17H15N3O6S
Molecular Weight389.39 g/mol
Exact Mass389.07
IUPAC NameN-hydroxy-4-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide
SMILESO=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(C(=O)NO)cc1
InChIInChI=1S/C17H15N3O6S/c21-15(18-12-7-5-11(6-8-12)16(22)19-24)9-10-20-17(23)13-3-1-2-4-14(13)27(20,25)26/h1-8,24H,9-10H2,(H,18,21)(H,19,22)
InChIKeyZYZKSMWFEWUHDU-UHFFFAOYSA-N
XLogP0.98
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide?
The IUPAC name of N-hydroxy-4-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide (CID 122186703) is N-hydroxy-4-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide.
What is the SMILES notation for N-hydroxy-4-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide?
The canonical SMILES for N-hydroxy-4-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide is O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(C(=O)NO)cc1.
What is the InChIKey of N-hydroxy-4-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide?
The InChIKey is ZYZKSMWFEWUHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O6S/c21-15(18-12-7-5-11(6-8-12)16(22)19-24)9-10-20-17(23)13-3-1-2-4-14(13)27(20,25)26/h1-8,24H,9-10H2,(H,18,21)(H,19,22).
What are the key properties of N-hydroxy-4-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide?
N-hydroxy-4-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide has a molecular weight of 389.39 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide is sourced from PubChem (CID 122186703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).