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

C18H16IN3O6S — CID 122186709

IUPACN-hydroxy-4-[4-(6-iodo-1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoylamino]benzamide
SMILESO=C(CCCN1C(=O)c2ccc(I)cc2S1(=O)=O)Nc1ccc(C(=O)NO)cc1
InChIInChI=1S/C18H16IN3O6S/c19-12-5-8-14-15(10-12)29(27,28)22(18(14)25)9-1-2-16(23)20-13-6-3-11(4-7-13)17(24)21-26/h3-8,10,26H,1-2,9H2,(H,20,23)(H,21,24)
InChIKeyFHFYEQMXASHAHK-UHFFFAOYSA-N
MW529.31 g/mol
LogP1.97
Rot. Bonds6

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

N-hydroxy-4-[4-(6-iodo-1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoylamino]benzamide (PubChem CID 122186709) has the molecular formula C18H16IN3O6S and a molecular weight of 529.31 g/mol. Its IUPAC name is N-hydroxy-4-[4-(6-iodo-1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoylamino]benzamide.

Molecular Properties

Compound NameN-hydroxy-4-[4-(6-iodo-1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoylamino]benzamide
PubChem CID122186709
Molecular FormulaC18H16IN3O6S
Molecular Weight529.31 g/mol
Exact Mass528.98
IUPAC NameN-hydroxy-4-[4-(6-iodo-1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoylamino]benzamide
SMILESO=C(CCCN1C(=O)c2ccc(I)cc2S1(=O)=O)Nc1ccc(C(=O)NO)cc1
InChIInChI=1S/C18H16IN3O6S/c19-12-5-8-14-15(10-12)29(27,28)22(18(14)25)9-1-2-16(23)20-13-6-3-11(4-7-13)17(24)21-26/h3-8,10,26H,1-2,9H2,(H,20,23)(H,21,24)
InChIKeyFHFYEQMXASHAHK-UHFFFAOYSA-N
XLogP1.97
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.31
LogP ≤ 51.97
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-[4-(6-iodo-1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoylamino]benzamide?
The IUPAC name of N-hydroxy-4-[4-(6-iodo-1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoylamino]benzamide (CID 122186709) is N-hydroxy-4-[4-(6-iodo-1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoylamino]benzamide.
What is the SMILES notation for N-hydroxy-4-[4-(6-iodo-1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoylamino]benzamide?
The canonical SMILES for N-hydroxy-4-[4-(6-iodo-1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoylamino]benzamide is O=C(CCCN1C(=O)c2ccc(I)cc2S1(=O)=O)Nc1ccc(C(=O)NO)cc1.
What is the InChIKey of N-hydroxy-4-[4-(6-iodo-1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoylamino]benzamide?
The InChIKey is FHFYEQMXASHAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16IN3O6S/c19-12-5-8-14-15(10-12)29(27,28)22(18(14)25)9-1-2-16(23)20-13-6-3-11(4-7-13)17(24)21-26/h3-8,10,26H,1-2,9H2,(H,20,23)(H,21,24).
What are the key properties of N-hydroxy-4-[4-(6-iodo-1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoylamino]benzamide?
N-hydroxy-4-[4-(6-iodo-1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoylamino]benzamide has a molecular weight of 529.31 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[4-(6-iodo-1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoylamino]benzamide is sourced from PubChem (CID 122186709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).