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

C23H22N4O5S — CID 131953874

IUPACN-(1,3-benzothiazol-2-yl)-1-[5-(hydroxyamino)-5-oxopentyl]-6-methoxy-4-oxoquinoline-3-carboxamide
SMILESCOc1ccc2c(c1)c(=O)c(C(=O)Nc1nc3ccccc3s1)cn2CCCCC(=O)NO
InChIInChI=1S/C23H22N4O5S/c1-32-14-9-10-18-15(12-14)21(29)16(13-27(18)11-5-4-8-20(28)26-31)22(30)25-23-24-17-6-2-3-7-19(17)33-23/h2-3,6-7,9-10,12-13,31H,4-5,8,11H2,1H3,(H,26,28)(H,24,25,30)
InChIKeyIBZSPGLSWILHJA-UHFFFAOYSA-N
MW466.52 g/mol
LogP3.55
Rot. Bonds8

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

N-(1,3-benzothiazol-2-yl)-1-[5-(hydroxyamino)-5-oxopentyl]-6-methoxy-4-oxoquinoline-3-carboxamide (PubChem CID 131953874) has the molecular formula C23H22N4O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1-[5-(hydroxyamino)-5-oxopentyl]-6-methoxy-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1-[5-(hydroxyamino)-5-oxopentyl]-6-methoxy-4-oxoquinoline-3-carboxamide
PubChem CID131953874
Molecular FormulaC23H22N4O5S
Molecular Weight466.52 g/mol
Exact Mass466.13
IUPAC NameN-(1,3-benzothiazol-2-yl)-1-[5-(hydroxyamino)-5-oxopentyl]-6-methoxy-4-oxoquinoline-3-carboxamide
SMILESCOc1ccc2c(c1)c(=O)c(C(=O)Nc1nc3ccccc3s1)cn2CCCCC(=O)NO
InChIInChI=1S/C23H22N4O5S/c1-32-14-9-10-18-15(12-14)21(29)16(13-27(18)11-5-4-8-20(28)26-31)22(30)25-23-24-17-6-2-3-7-19(17)33-23/h2-3,6-7,9-10,12-13,31H,4-5,8,11H2,1H3,(H,26,28)(H,24,25,30)
InChIKeyIBZSPGLSWILHJA-UHFFFAOYSA-N
XLogP3.55
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.55
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-[5-(hydroxyamino)-5-oxopentyl]-6-methoxy-4-oxoquinoline-3-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-[5-(hydroxyamino)-5-oxopentyl]-6-methoxy-4-oxoquinoline-3-carboxamide (CID 131953874) is N-(1,3-benzothiazol-2-yl)-1-[5-(hydroxyamino)-5-oxopentyl]-6-methoxy-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-[5-(hydroxyamino)-5-oxopentyl]-6-methoxy-4-oxoquinoline-3-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-[5-(hydroxyamino)-5-oxopentyl]-6-methoxy-4-oxoquinoline-3-carboxamide is COc1ccc2c(c1)c(=O)c(C(=O)Nc1nc3ccccc3s1)cn2CCCCC(=O)NO.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-[5-(hydroxyamino)-5-oxopentyl]-6-methoxy-4-oxoquinoline-3-carboxamide?
The InChIKey is IBZSPGLSWILHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5S/c1-32-14-9-10-18-15(12-14)21(29)16(13-27(18)11-5-4-8-20(28)26-31)22(30)25-23-24-17-6-2-3-7-19(17)33-23/h2-3,6-7,9-10,12-13,31H,4-5,8,11H2,1H3,(H,26,28)(H,24,25,30).
What are the key properties of N-(1,3-benzothiazol-2-yl)-1-[5-(hydroxyamino)-5-oxopentyl]-6-methoxy-4-oxoquinoline-3-carboxamide?
N-(1,3-benzothiazol-2-yl)-1-[5-(hydroxyamino)-5-oxopentyl]-6-methoxy-4-oxoquinoline-3-carboxamide has a molecular weight of 466.52 g/mol, XLogP of 3.55, 8 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-[5-(hydroxyamino)-5-oxopentyl]-6-methoxy-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 131953874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).