N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-6-phenoxyhexanamide

C21H24N2O4S — CID 19082313

IUPACN-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-6-phenoxyhexanamide
SMILESO=C(CCCCCOc1ccccc1)NCCc1ccc(O)c2[nH]c(=O)sc12
InChIInChI=1S/C21H24N2O4S/c24-17-11-10-15(20-19(17)23-21(26)28-20)12-13-22-18(25)9-5-2-6-14-27-16-7-3-1-4-8-16/h1,3-4,7-8,10-11,24H,2,5-6,9,12-14H2,(H,22,25)(H,23,26)
InChIKeyJSPHKSLQZYGHOR-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.59
Rot. Bonds10

About N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-6-phenoxyhexanamide

N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-6-phenoxyhexanamide (PubChem CID 19082313) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-6-phenoxyhexanamide.

Molecular Properties

Compound NameN-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-6-phenoxyhexanamide
PubChem CID19082313
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC NameN-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-6-phenoxyhexanamide
SMILESO=C(CCCCCOc1ccccc1)NCCc1ccc(O)c2[nH]c(=O)sc12
InChIInChI=1S/C21H24N2O4S/c24-17-11-10-15(20-19(17)23-21(26)28-20)12-13-22-18(25)9-5-2-6-14-27-16-7-3-1-4-8-16/h1,3-4,7-8,10-11,24H,2,5-6,9,12-14H2,(H,22,25)(H,23,26)
InChIKeyJSPHKSLQZYGHOR-UHFFFAOYSA-N
XLogP3.59
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-6-phenoxyhexanamide?
The IUPAC name of N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-6-phenoxyhexanamide (CID 19082313) is N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-6-phenoxyhexanamide.
What is the SMILES notation for N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-6-phenoxyhexanamide?
The canonical SMILES for N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-6-phenoxyhexanamide is O=C(CCCCCOc1ccccc1)NCCc1ccc(O)c2[nH]c(=O)sc12.
What is the InChIKey of N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-6-phenoxyhexanamide?
The InChIKey is JSPHKSLQZYGHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c24-17-11-10-15(20-19(17)23-21(26)28-20)12-13-22-18(25)9-5-2-6-14-27-16-7-3-1-4-8-16/h1,3-4,7-8,10-11,24H,2,5-6,9,12-14H2,(H,22,25)(H,23,26).
What are the key properties of N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-6-phenoxyhexanamide?
N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-6-phenoxyhexanamide has a molecular weight of 400.50 g/mol, XLogP of 3.59, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-6-phenoxyhexanamide is sourced from PubChem (CID 19082313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).