N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-[6-(hydroxyamino)-6-oxohexyl]-4-oxo-1H-quinoline-3-carboxamide

C25H26N4O5S — CID 87531372

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-N-[6-(hydroxyamino)-6-oxohexyl]-4-oxo-1H-quinoline-3-carboxamide
SMILESCCOc1ccc2nc(N(CCCCCC(=O)NO)C(=O)c3c[nH]c4ccccc4c3=O)sc2c1
InChIInChI=1S/C25H26N4O5S/c1-2-34-16-11-12-20-21(14-16)35-25(27-20)29(13-7-3-4-10-22(30)28-33)24(32)18-15-26-19-9-6-5-8-17(19)23(18)31/h5-6,8-9,11-12,14-15,33H,2-4,7,10,13H2,1H3,(H,26,31)(H,28,30)
InChIKeyUTFMGZMDGWNRRJ-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.25
Rot. Bonds10

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-[6-(hydroxyamino)-6-oxohexyl]-4-oxo-1H-quinoline-3-carboxamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-[6-(hydroxyamino)-6-oxohexyl]-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 87531372) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-[6-(hydroxyamino)-6-oxohexyl]-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-N-[6-(hydroxyamino)-6-oxohexyl]-4-oxo-1H-quinoline-3-carboxamide
PubChem CID87531372
Molecular FormulaC25H26N4O5S
Molecular Weight494.57 g/mol
Exact Mass494.16
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-N-[6-(hydroxyamino)-6-oxohexyl]-4-oxo-1H-quinoline-3-carboxamide
SMILESCCOc1ccc2nc(N(CCCCCC(=O)NO)C(=O)c3c[nH]c4ccccc4c3=O)sc2c1
InChIInChI=1S/C25H26N4O5S/c1-2-34-16-11-12-20-21(14-16)35-25(27-20)29(13-7-3-4-10-22(30)28-33)24(32)18-15-26-19-9-6-5-8-17(19)23(18)31/h5-6,8-9,11-12,14-15,33H,2-4,7,10,13H2,1H3,(H,26,31)(H,28,30)
InChIKeyUTFMGZMDGWNRRJ-UHFFFAOYSA-N
XLogP4.25
TPSA124.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1H-indole-3-carboxamide
CID 43961841
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N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide
CID 46830727
2-[(2-chlorobenzoyl)-(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
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N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylquinoline-4-carboxamide
CID 43998981
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide;hydrochloride
CID 44925298
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Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-[6-(hydroxyamino)-6-oxohexyl]-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-[6-(hydroxyamino)-6-oxohexyl]-4-oxo-1H-quinoline-3-carboxamide (CID 87531372) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-[6-(hydroxyamino)-6-oxohexyl]-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-[6-(hydroxyamino)-6-oxohexyl]-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-[6-(hydroxyamino)-6-oxohexyl]-4-oxo-1H-quinoline-3-carboxamide is CCOc1ccc2nc(N(CCCCCC(=O)NO)C(=O)c3c[nH]c4ccccc4c3=O)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-[6-(hydroxyamino)-6-oxohexyl]-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is UTFMGZMDGWNRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5S/c1-2-34-16-11-12-20-21(14-16)35-25(27-20)29(13-7-3-4-10-22(30)28-33)24(32)18-15-26-19-9-6-5-8-17(19)23(18)31/h5-6,8-9,11-12,14-15,33H,2-4,7,10,13H2,1H3,(H,26,31)(H,28,30).
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-[6-(hydroxyamino)-6-oxohexyl]-4-oxo-1H-quinoline-3-carboxamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-[6-(hydroxyamino)-6-oxohexyl]-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 494.57 g/mol, XLogP of 4.25, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-[6-(hydroxyamino)-6-oxohexyl]-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 87531372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).