5-[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]-2-ethylfuran-3-carboxylic acid

C18H18N2O4S — CID 120822544

IUPAC5-[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]-2-ethylfuran-3-carboxylic acid
SMILESCCc1oc(C(=O)N(C)C(C)c2nc3ccccc3s2)cc1C(=O)O
InChIInChI=1S/C18H18N2O4S/c1-4-13-11(18(22)23)9-14(24-13)17(21)20(3)10(2)16-19-12-7-5-6-8-15(12)25-16/h5-10H,4H2,1-3H3,(H,22,23)
InChIKeyXWFIUZVQZOORTO-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.98
Rot. Bonds5

About 5-[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]-2-ethylfuran-3-carboxylic acid

5-[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]-2-ethylfuran-3-carboxylic acid (PubChem CID 120822544) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 5-[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]-2-ethylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]-2-ethylfuran-3-carboxylic acid
PubChem CID120822544
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name5-[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]-2-ethylfuran-3-carboxylic acid
SMILESCCc1oc(C(=O)N(C)C(C)c2nc3ccccc3s2)cc1C(=O)O
InChIInChI=1S/C18H18N2O4S/c1-4-13-11(18(22)23)9-14(24-13)17(21)20(3)10(2)16-19-12-7-5-6-8-15(12)25-16/h5-10H,4H2,1-3H3,(H,22,23)
InChIKeyXWFIUZVQZOORTO-UHFFFAOYSA-N
XLogP3.98
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-5-[methyl(1-phenylethyl)carbamoyl]furan-3-carboxylic acid
CID 120820730
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-5-chloro-N-methyl-1-benzofuran-2-carboxamide
CID 9469557
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylnaphthalene-2-carboxamide
CID 8820294
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-methoxy-N-methylnaphthalene-2-carboxamide
CID 9406136
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-1-benzothiophene-2-carboxamide
CID 24503789
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,4-dichloro-N-methylbenzamide
CID 8820373
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-5-propyl-1H-pyrazole-3-carboxamide
CID 24674354
3-[[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]amino]propanoic acid
CID 122019319
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-fluoro-4-methoxy-N-methylbenzamide
CID 9469273
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-6-chloro-N-methylpyridine-3-carboxamide
CID 9406160
[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium
CID 8794438
N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(butan-2-ylsulfamoyl)-N-methylbenzamide
CID 46452295

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]-2-ethylfuran-3-carboxylic acid?
The IUPAC name of 5-[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]-2-ethylfuran-3-carboxylic acid (CID 120822544) is 5-[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]-2-ethylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]-2-ethylfuran-3-carboxylic acid?
The canonical SMILES for 5-[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]-2-ethylfuran-3-carboxylic acid is CCc1oc(C(=O)N(C)C(C)c2nc3ccccc3s2)cc1C(=O)O.
What is the InChIKey of 5-[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]-2-ethylfuran-3-carboxylic acid?
The InChIKey is XWFIUZVQZOORTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-4-13-11(18(22)23)9-14(24-13)17(21)20(3)10(2)16-19-12-7-5-6-8-15(12)25-16/h5-10H,4H2,1-3H3,(H,22,23).
What are the key properties of 5-[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]-2-ethylfuran-3-carboxylic acid?
5-[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]-2-ethylfuran-3-carboxylic acid has a molecular weight of 358.42 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]-2-ethylfuran-3-carboxylic acid is sourced from PubChem (CID 120822544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).