methyl 3-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]-methylamino]-2-methylpropanoate

C18H18N2O4S — CID 87017906

IUPACmethyl 3-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)C(=O)c1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C18H18N2O4S/c1-11(18(22)23-3)10-20(2)17(21)14-9-8-13(24-14)16-19-12-6-4-5-7-15(12)25-16/h4-9,11H,10H2,1-3H3
InChIKeyXIEDKKFIZCNZIW-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.44
Rot. Bonds5

About methyl 3-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]-methylamino]-2-methylpropanoate

methyl 3-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]-methylamino]-2-methylpropanoate (PubChem CID 87017906) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is methyl 3-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]-methylamino]-2-methylpropanoate
PubChem CID87017906
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Namemethyl 3-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)C(=O)c1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C18H18N2O4S/c1-11(18(22)23-3)10-20(2)17(21)14-9-8-13(24-14)16-19-12-6-4-5-7-15(12)25-16/h4-9,11H,10H2,1-3H3
InChIKeyXIEDKKFIZCNZIW-UHFFFAOYSA-N
XLogP3.44
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]-methylamino]-2-methylpropanoate with MolForge

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Related Compounds

5-(1,3-benzothiazol-2-yl)-N,N-dimethylfuran-2-carboxamide
CID 47110700
N-(2-amino-2-oxoethyl)-5-(1,3-benzothiazol-2-yl)-N-propan-2-ylfuran-2-carboxamide
CID 112794144
5-(1,3-benzothiazol-2-yl)-N',N'-dimethylfuran-2-carbohydrazide
CID 9092602
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate
CID 7743912
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate
CID 7743896
5-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-3-phenylpropyl]furan-2-carboxamide
CID 55337342
5-(1,3-benzothiazol-2-yl)-N-[(1R)-1-phenylethyl]furan-2-carboxamide
CID 93255813
methyl 6-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]hexanoate
CID 134014872
5-(1,3-benzothiazol-2-yl)-N-[2-[(dimethylamino)methyl]phenyl]furan-2-carboxamide
CID 46431780
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate
CID 7743934
5-(1,3-benzothiazol-2-yl)-N-cyclopropylfuran-2-carboxamide
CID 9079985
4-amino-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]pentanamide
CID 120559538

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]-methylamino]-2-methylpropanoate (CID 87017906) is methyl 3-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]-methylamino]-2-methylpropanoate is COC(=O)C(C)CN(C)C(=O)c1ccc(-c2nc3ccccc3s2)o1.
What is the InChIKey of methyl 3-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]-methylamino]-2-methylpropanoate?
The InChIKey is XIEDKKFIZCNZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-11(18(22)23-3)10-20(2)17(21)14-9-8-13(24-14)16-19-12-6-4-5-7-15(12)25-16/h4-9,11H,10H2,1-3H3.
What are the key properties of methyl 3-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]-methylamino]-2-methylpropanoate?
methyl 3-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]-methylamino]-2-methylpropanoate has a molecular weight of 358.42 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]-methylamino]-2-methylpropanoate is sourced from PubChem (CID 87017906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).