N-(8-hydroxyquinolin-5-yl)-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide

C20H17N3O5S — CID 155521791

IUPACN-(8-hydroxyquinolin-5-yl)-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
SMILESO=C(CCCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(O)c2ncccc12
InChIInChI=1S/C20H17N3O5S/c24-16-10-9-15(13-6-3-11-21-19(13)16)22-18(25)8-4-12-23-20(26)14-5-1-2-7-17(14)29(23,27)28/h1-3,5-7,9-11,24H,4,8,12H2,(H,22,25)
InChIKeyRDMJFWMKLMQCCE-UHFFFAOYSA-N
MW411.44 g/mol
LogP2.50
Rot. Bonds5

About N-(8-hydroxyquinolin-5-yl)-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide

N-(8-hydroxyquinolin-5-yl)-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide (PubChem CID 155521791) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is N-(8-hydroxyquinolin-5-yl)-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound NameN-(8-hydroxyquinolin-5-yl)-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
PubChem CID155521791
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC NameN-(8-hydroxyquinolin-5-yl)-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
SMILESO=C(CCCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(O)c2ncccc12
InChIInChI=1S/C20H17N3O5S/c24-16-10-9-15(13-6-3-11-21-19(13)16)22-18(25)8-4-12-23-20(26)14-5-1-2-7-17(14)29(23,27)28/h1-3,5-7,9-11,24H,4,8,12H2,(H,22,25)
InChIKeyRDMJFWMKLMQCCE-UHFFFAOYSA-N
XLogP2.50
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(8-hydroxyquinolin-5-yl)-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide?
The IUPAC name of N-(8-hydroxyquinolin-5-yl)-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide (CID 155521791) is N-(8-hydroxyquinolin-5-yl)-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide.
What is the SMILES notation for N-(8-hydroxyquinolin-5-yl)-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide?
The canonical SMILES for N-(8-hydroxyquinolin-5-yl)-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide is O=C(CCCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(O)c2ncccc12.
What is the InChIKey of N-(8-hydroxyquinolin-5-yl)-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide?
The InChIKey is RDMJFWMKLMQCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c24-16-10-9-15(13-6-3-11-21-19(13)16)22-18(25)8-4-12-23-20(26)14-5-1-2-7-17(14)29(23,27)28/h1-3,5-7,9-11,24H,4,8,12H2,(H,22,25).
What are the key properties of N-(8-hydroxyquinolin-5-yl)-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide?
N-(8-hydroxyquinolin-5-yl)-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide has a molecular weight of 411.44 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-hydroxyquinolin-5-yl)-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 155521791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).