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

C23H22N4O4S — CID 46834761

IUPACN-(1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide
SMILESO=C(CCCCCn1cc(C(=O)Nc2nc3ccccc3s2)c(=O)c2ccccc21)NO
InChIInChI=1S/C23H22N4O4S/c28-20(26-31)12-2-1-7-13-27-14-16(21(29)15-8-3-5-10-18(15)27)22(30)25-23-24-17-9-4-6-11-19(17)32-23/h3-6,8-11,14,31H,1-2,7,12-13H2,(H,26,28)(H,24,25,30)
InChIKeyYPISVXLJFVZZRI-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.93
Rot. Bonds8

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

N-(1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide (PubChem CID 46834761) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide
PubChem CID46834761
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC NameN-(1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide
SMILESO=C(CCCCCn1cc(C(=O)Nc2nc3ccccc3s2)c(=O)c2ccccc21)NO
InChIInChI=1S/C23H22N4O4S/c28-20(26-31)12-2-1-7-13-27-14-16(21(29)15-8-3-5-10-18(15)27)22(30)25-23-24-17-9-4-6-11-19(17)32-23/h3-6,8-11,14,31H,1-2,7,12-13H2,(H,26,28)(H,24,25,30)
InChIKeyYPISVXLJFVZZRI-UHFFFAOYSA-N
XLogP3.93
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.93
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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide (CID 46834761) is N-(1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide is O=C(CCCCCn1cc(C(=O)Nc2nc3ccccc3s2)c(=O)c2ccccc21)NO.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide?
The InChIKey is YPISVXLJFVZZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c28-20(26-31)12-2-1-7-13-27-14-16(21(29)15-8-3-5-10-18(15)27)22(30)25-23-24-17-9-4-6-11-19(17)32-23/h3-6,8-11,14,31H,1-2,7,12-13H2,(H,26,28)(H,24,25,30).
What are the key properties of N-(1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide?
N-(1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 46834761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).