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

C24H24N4O5S — CID 46831306

IUPACN-(1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-4-oxoquinoline-3-carboxamide
SMILESCOc1ccc2c(c1)c(=O)c(C(=O)Nc1nc3ccccc3s1)cn2CCCCCC(=O)NO
InChIInChI=1S/C24H24N4O5S/c1-33-15-10-11-19-16(13-15)22(30)17(14-28(19)12-6-2-3-9-21(29)27-32)23(31)26-24-25-18-7-4-5-8-20(18)34-24/h4-5,7-8,10-11,13-14,32H,2-3,6,9,12H2,1H3,(H,27,29)(H,25,26,31)
InChIKeyUTTRAIILHMTWLY-UHFFFAOYSA-N
MW480.55 g/mol
LogP3.94
Rot. Bonds9

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

N-(1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-4-oxoquinoline-3-carboxamide (PubChem CID 46831306) has the molecular formula C24H24N4O5S and a molecular weight of 480.55 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-4-oxoquinoline-3-carboxamide
PubChem CID46831306
Molecular FormulaC24H24N4O5S
Molecular Weight480.55 g/mol
Exact Mass480.15
IUPAC NameN-(1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-4-oxoquinoline-3-carboxamide
SMILESCOc1ccc2c(c1)c(=O)c(C(=O)Nc1nc3ccccc3s1)cn2CCCCCC(=O)NO
InChIInChI=1S/C24H24N4O5S/c1-33-15-10-11-19-16(13-15)22(30)17(14-28(19)12-6-2-3-9-21(29)27-32)23(31)26-24-25-18-7-4-5-8-20(18)34-24/h4-5,7-8,10-11,13-14,32H,2-3,6,9,12H2,1H3,(H,27,29)(H,25,26,31)
InChIKeyUTTRAIILHMTWLY-UHFFFAOYSA-N
XLogP3.94
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 53.94
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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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-4-oxoquinoline-3-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-4-oxoquinoline-3-carboxamide (CID 46831306) is N-(1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-4-oxoquinoline-3-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-4-oxoquinoline-3-carboxamide is COc1ccc2c(c1)c(=O)c(C(=O)Nc1nc3ccccc3s1)cn2CCCCCC(=O)NO.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-4-oxoquinoline-3-carboxamide?
The InChIKey is UTTRAIILHMTWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5S/c1-33-15-10-11-19-16(13-15)22(30)17(14-28(19)12-6-2-3-9-21(29)27-32)23(31)26-24-25-18-7-4-5-8-20(18)34-24/h4-5,7-8,10-11,13-14,32H,2-3,6,9,12H2,1H3,(H,27,29)(H,25,26,31).
What are the key properties of N-(1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-4-oxoquinoline-3-carboxamide?
N-(1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-4-oxoquinoline-3-carboxamide has a molecular weight of 480.55 g/mol, XLogP of 3.94, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 46831306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).