N-hydroxy-4-[3-(6-iodo-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide

C17H14IN3O6S — CID 122186705

IUPACN-hydroxy-4-[3-(6-iodo-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide
SMILESO=C(CCN1C(=O)c2ccc(I)cc2S1(=O)=O)Nc1ccc(C(=O)NO)cc1
InChIInChI=1S/C17H14IN3O6S/c18-11-3-6-13-14(9-11)28(26,27)21(17(13)24)8-7-15(22)19-12-4-1-10(2-5-12)16(23)20-25/h1-6,9,25H,7-8H2,(H,19,22)(H,20,23)
InChIKeyUMTBAVAWFUAPBU-UHFFFAOYSA-N
MW515.29 g/mol
LogP1.58
Rot. Bonds5

About N-hydroxy-4-[3-(6-iodo-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide

N-hydroxy-4-[3-(6-iodo-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide (PubChem CID 122186705) has the molecular formula C17H14IN3O6S and a molecular weight of 515.29 g/mol. Its IUPAC name is N-hydroxy-4-[3-(6-iodo-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide.

Molecular Properties

Compound NameN-hydroxy-4-[3-(6-iodo-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide
PubChem CID122186705
Molecular FormulaC17H14IN3O6S
Molecular Weight515.29 g/mol
Exact Mass514.96
IUPAC NameN-hydroxy-4-[3-(6-iodo-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide
SMILESO=C(CCN1C(=O)c2ccc(I)cc2S1(=O)=O)Nc1ccc(C(=O)NO)cc1
InChIInChI=1S/C17H14IN3O6S/c18-11-3-6-13-14(9-11)28(26,27)21(17(13)24)8-7-15(22)19-12-4-1-10(2-5-12)16(23)20-25/h1-6,9,25H,7-8H2,(H,19,22)(H,20,23)
InChIKeyUMTBAVAWFUAPBU-UHFFFAOYSA-N
XLogP1.58
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.29
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(6-iodo-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide?
The IUPAC name of N-hydroxy-4-[3-(6-iodo-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide (CID 122186705) is N-hydroxy-4-[3-(6-iodo-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide.
What is the SMILES notation for N-hydroxy-4-[3-(6-iodo-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide?
The canonical SMILES for N-hydroxy-4-[3-(6-iodo-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide is O=C(CCN1C(=O)c2ccc(I)cc2S1(=O)=O)Nc1ccc(C(=O)NO)cc1.
What is the InChIKey of N-hydroxy-4-[3-(6-iodo-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide?
The InChIKey is UMTBAVAWFUAPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14IN3O6S/c18-11-3-6-13-14(9-11)28(26,27)21(17(13)24)8-7-15(22)19-12-4-1-10(2-5-12)16(23)20-25/h1-6,9,25H,7-8H2,(H,19,22)(H,20,23).
What are the key properties of N-hydroxy-4-[3-(6-iodo-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide?
N-hydroxy-4-[3-(6-iodo-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide has a molecular weight of 515.29 g/mol, XLogP of 1.58, 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-(6-iodo-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide is sourced from PubChem (CID 122186705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).