ethyl 2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,3-benzothiazole-6-carboxylate

C18H23N3O5S — CID 24772079

IUPACethyl 2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)CCCCCCC(=O)NO)sc2c1
InChIInChI=1S/C18H23N3O5S/c1-2-26-17(24)12-9-10-13-14(11-12)27-18(19-13)20-15(22)7-5-3-4-6-8-16(23)21-25/h9-11,25H,2-8H2,1H3,(H,21,23)(H,19,20,22)
InChIKeyQOIHNQUPSFWEJD-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.26
Rot. Bonds10

About ethyl 2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 24772079) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is ethyl 2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID24772079
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Nameethyl 2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)CCCCCCC(=O)NO)sc2c1
InChIInChI=1S/C18H23N3O5S/c1-2-26-17(24)12-9-10-13-14(11-12)27-18(19-13)20-15(22)7-5-3-4-6-8-16(23)21-25/h9-11,25H,2-8H2,1H3,(H,21,23)(H,19,20,22)
InChIKeyQOIHNQUPSFWEJD-UHFFFAOYSA-N
XLogP3.26
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.26
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

ethyl 2-[(5-oxo-5-phenylpentanoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 108739216
ethyl 2-(4-phenoxybutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108761950
ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675
ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-1,3-benzothiazole-6-carboxylate
CID 41271750
ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-1,3-benzothiazole-6-carboxylate
CID 108761948
ethyl 2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 108739239
ethyl 2-(3-phenylsulfanylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 5082324
ethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739192
ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108739160
ethyl 2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 41362512
ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 41151414
ethyl 2-(2-methylpropoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739191

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,3-benzothiazole-6-carboxylate (CID 24772079) is ethyl 2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)CCCCCCC(=O)NO)sc2c1.
What is the InChIKey of ethyl 2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is QOIHNQUPSFWEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-2-26-17(24)12-9-10-13-14(11-12)27-18(19-13)20-15(22)7-5-3-4-6-8-16(23)21-25/h9-11,25H,2-8H2,1H3,(H,21,23)(H,19,20,22).
What are the key properties of ethyl 2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 393.47 g/mol, XLogP of 3.26, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 24772079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).