N-(1,3-benzothiazol-2-yl)-6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide

C22H19FN4O4S — CID 131953880

IUPACN-(1,3-benzothiazol-2-yl)-6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide
SMILESO=C(CCCCn1cc(C(=O)Nc2nc3ccccc3s2)c(=O)c2cc(F)ccc21)NO
InChIInChI=1S/C22H19FN4O4S/c23-13-8-9-17-14(11-13)20(29)15(12-27(17)10-4-3-7-19(28)26-31)21(30)25-22-24-16-5-1-2-6-18(16)32-22/h1-2,5-6,8-9,11-12,31H,3-4,7,10H2,(H,26,28)(H,24,25,30)
InChIKeyKDMIKHDCUCAGHH-UHFFFAOYSA-N
MW454.48 g/mol
LogP3.68
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide

N-(1,3-benzothiazol-2-yl)-6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide (PubChem CID 131953880) has the molecular formula C22H19FN4O4S and a molecular weight of 454.48 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide
PubChem CID131953880
Molecular FormulaC22H19FN4O4S
Molecular Weight454.48 g/mol
Exact Mass454.11
IUPAC NameN-(1,3-benzothiazol-2-yl)-6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide
SMILESO=C(CCCCn1cc(C(=O)Nc2nc3ccccc3s2)c(=O)c2cc(F)ccc21)NO
InChIInChI=1S/C22H19FN4O4S/c23-13-8-9-17-14(11-13)20(29)15(12-27(17)10-4-3-7-19(28)26-31)21(30)25-22-24-16-5-1-2-6-18(16)32-22/h1-2,5-6,8-9,11-12,31H,3-4,7,10H2,(H,26,28)(H,24,25,30)
InChIKeyKDMIKHDCUCAGHH-UHFFFAOYSA-N
XLogP3.68
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.68
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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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide (CID 131953880) is N-(1,3-benzothiazol-2-yl)-6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide is O=C(CCCCn1cc(C(=O)Nc2nc3ccccc3s2)c(=O)c2cc(F)ccc21)NO.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide?
The InChIKey is KDMIKHDCUCAGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O4S/c23-13-8-9-17-14(11-13)20(29)15(12-27(17)10-4-3-7-19(28)26-31)21(30)25-22-24-16-5-1-2-6-18(16)32-22/h1-2,5-6,8-9,11-12,31H,3-4,7,10H2,(H,26,28)(H,24,25,30).
What are the key properties of N-(1,3-benzothiazol-2-yl)-6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide?
N-(1,3-benzothiazol-2-yl)-6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide has a molecular weight of 454.48 g/mol, XLogP of 3.68, 7 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)-6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 131953880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).