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

C23H21FN4O4S — CID 46830420

IUPACN-(1,3-benzothiazol-2-yl)-6-fluoro-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide
SMILESO=C(CCCCCn1cc(C(=O)Nc2nc3ccccc3s2)c(=O)c2cc(F)ccc21)NO
InChIInChI=1S/C23H21FN4O4S/c24-14-9-10-18-15(12-14)21(30)16(13-28(18)11-5-1-2-8-20(29)27-32)22(31)26-23-25-17-6-3-4-7-19(17)33-23/h3-4,6-7,9-10,12-13,32H,1-2,5,8,11H2,(H,27,29)(H,25,26,31)
InChIKeyNXPPBSCLWJCJKL-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.07
Rot. Bonds8

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

N-(1,3-benzothiazol-2-yl)-6-fluoro-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide (PubChem CID 46830420) has the molecular formula C23H21FN4O4S and a molecular weight of 468.51 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-6-fluoro-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-6-fluoro-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide
PubChem CID46830420
Molecular FormulaC23H21FN4O4S
Molecular Weight468.51 g/mol
Exact Mass468.13
IUPAC NameN-(1,3-benzothiazol-2-yl)-6-fluoro-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide
SMILESO=C(CCCCCn1cc(C(=O)Nc2nc3ccccc3s2)c(=O)c2cc(F)ccc21)NO
InChIInChI=1S/C23H21FN4O4S/c24-14-9-10-18-15(12-14)21(30)16(13-28(18)11-5-1-2-8-20(29)27-32)22(31)26-23-25-17-6-3-4-7-19(17)33-23/h3-4,6-7,9-10,12-13,32H,1-2,5,8,11H2,(H,27,29)(H,25,26,31)
InChIKeyNXPPBSCLWJCJKL-UHFFFAOYSA-N
XLogP4.07
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.07
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-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-6-fluoro-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide (CID 46830420) is N-(1,3-benzothiazol-2-yl)-6-fluoro-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-6-fluoro-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-6-fluoro-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide is O=C(CCCCCn1cc(C(=O)Nc2nc3ccccc3s2)c(=O)c2cc(F)ccc21)NO.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-6-fluoro-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide?
The InChIKey is NXPPBSCLWJCJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O4S/c24-14-9-10-18-15(12-14)21(30)16(13-28(18)11-5-1-2-8-20(29)27-32)22(31)26-23-25-17-6-3-4-7-19(17)33-23/h3-4,6-7,9-10,12-13,32H,1-2,5,8,11H2,(H,27,29)(H,25,26,31).
What are the key properties of N-(1,3-benzothiazol-2-yl)-6-fluoro-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide?
N-(1,3-benzothiazol-2-yl)-6-fluoro-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide has a molecular weight of 468.51 g/mol, XLogP of 4.07, 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)-6-fluoro-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 46830420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).