methyl 6-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]hexanoate

C19H20N2O4S — CID 134014872

IUPACmethyl 6-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C19H20N2O4S/c1-24-17(22)9-3-2-6-12-20-18(23)14-10-11-15(25-14)19-21-13-7-4-5-8-16(13)26-19/h4-5,7-8,10-11H,2-3,6,9,12H2,1H3,(H,20,23)
InChIKeyQDOQVWPDLTZYDU-UHFFFAOYSA-N
MW372.45 g/mol
LogP4.02
Rot. Bonds8

About methyl 6-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]hexanoate

methyl 6-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]hexanoate (PubChem CID 134014872) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is methyl 6-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]hexanoate
PubChem CID134014872
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Namemethyl 6-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C19H20N2O4S/c1-24-17(22)9-3-2-6-12-20-18(23)14-10-11-15(25-14)19-21-13-7-4-5-8-16(13)26-19/h4-5,7-8,10-11H,2-3,6,9,12H2,1H3,(H,20,23)
InChIKeyQDOQVWPDLTZYDU-UHFFFAOYSA-N
XLogP4.02
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 6-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]hexanoate with MolForge

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Related Compounds

5-(1,3-benzothiazol-2-yl)-N-(3-phenylpropyl)furan-2-carboxamide
CID 55329409
5-(1,3-benzothiazol-2-yl)-N-[2-[(2-hydroxybenzoyl)amino]ethyl]furan-2-carboxamide
CID 60572100
5-(1,3-benzothiazol-2-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]furan-2-carboxamide
CID 112767789
5-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
CID 9083262
5-(1,3-benzothiazol-2-yl)-N,N-dimethylfuran-2-carboxamide
CID 47110700
N-[2-(benzenesulfonamido)ethyl]-5-(1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 78847259
5-(1,3-benzothiazol-2-yl)-N',N'-dimethylfuran-2-carbohydrazide
CID 9092602
5-(1,3-benzothiazol-2-yl)-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]furan-2-carboxamide
CID 49067839
methyl 6-[[5-(2-chlorophenyl)furan-2-carbonyl]amino]hexanoate
CID 134014900
5-(1,3-benzothiazol-2-yl)-N-cyclopropylfuran-2-carboxamide
CID 9079985
methyl 6-[3-(1,3-benzothiazol-2-yl)propanoylamino]hexanoate
CID 9221053
5-(1,3-benzothiazol-2-yl)-N-[(4-cyanophenyl)methyl]furan-2-carboxamide
CID 134035305

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]hexanoate?
The IUPAC name of methyl 6-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]hexanoate (CID 134014872) is methyl 6-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]hexanoate is COC(=O)CCCCCNC(=O)c1ccc(-c2nc3ccccc3s2)o1.
What is the InChIKey of methyl 6-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]hexanoate?
The InChIKey is QDOQVWPDLTZYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-24-17(22)9-3-2-6-12-20-18(23)14-10-11-15(25-14)19-21-13-7-4-5-8-16(13)26-19/h4-5,7-8,10-11H,2-3,6,9,12H2,1H3,(H,20,23).
What are the key properties of methyl 6-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]hexanoate?
methyl 6-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]hexanoate has a molecular weight of 372.45 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]hexanoate is sourced from PubChem (CID 134014872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).