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

C25H26N4O5S — CID 46830727

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide
SMILESCCOc1ccc2nc(NC(=O)c3cn(CCCCCC(=O)NO)c4ccccc4c3=O)sc2c1
InChIInChI=1S/C25H26N4O5S/c1-2-34-16-11-12-19-21(14-16)35-25(26-19)27-24(32)18-15-29(13-7-3-4-10-22(30)28-33)20-9-6-5-8-17(20)23(18)31/h5-6,8-9,11-12,14-15,33H,2-4,7,10,13H2,1H3,(H,28,30)(H,26,27,32)
InChIKeySOGGCRLZZXVDFU-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.33
Rot. Bonds10

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

N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide (PubChem CID 46830727) 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)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide
PubChem CID46830727
Molecular FormulaC25H26N4O5S
Molecular Weight494.57 g/mol
Exact Mass494.16
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide
SMILESCCOc1ccc2nc(NC(=O)c3cn(CCCCCC(=O)NO)c4ccccc4c3=O)sc2c1
InChIInChI=1S/C25H26N4O5S/c1-2-34-16-11-12-19-21(14-16)35-25(26-19)27-24(32)18-15-29(13-7-3-4-10-22(30)28-33)20-9-6-5-8-17(20)23(18)31/h5-6,8-9,11-12,14-15,33H,2-4,7,10,13H2,1H3,(H,28,30)(H,26,27,32)
InChIKeySOGGCRLZZXVDFU-UHFFFAOYSA-N
XLogP4.33
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

4-(1,3-dioxoisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 2677097
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-[6-(hydroxyamino)-6-oxohexyl]-4-oxo-1H-quinoline-3-carboxamide
CID 87531372
5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide
CID 107907240
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-oxo-2-phenylacetyl)benzamide
CID 19209994
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1,5-dimethylpyrazole-4-carboxamide
CID 17026851
3-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 29096070
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 3536818
6-acetamido-N-(6-ethoxy-1,3-benzothiazol-2-yl)hexanamide
CID 78799553
2-(4-chlorobenzoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 3249523
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30559652
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2-oxo-3H-benzimidazol-1-yl)acetamide
CID 112830119
4-benzoyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide (CID 46830727) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide is CCOc1ccc2nc(NC(=O)c3cn(CCCCCC(=O)NO)c4ccccc4c3=O)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide?
The InChIKey is SOGGCRLZZXVDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5S/c1-2-34-16-11-12-19-21(14-16)35-25(26-19)27-24(32)18-15-29(13-7-3-4-10-22(30)28-33)20-9-6-5-8-17(20)23(18)31/h5-6,8-9,11-12,14-15,33H,2-4,7,10,13H2,1H3,(H,28,30)(H,26,27,32).
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide has a molecular weight of 494.57 g/mol, XLogP of 4.33, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 46830727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).