5-[1-(1,3-benzothiazol-6-ylamino)ethyl]furan-2-carboxylic acid

C14H12N2O3S — CID 107805884

IUPAC5-[1-(1,3-benzothiazol-6-ylamino)ethyl]furan-2-carboxylic acid
SMILESCC(Nc1ccc2ncsc2c1)c1ccc(C(=O)O)o1
InChIInChI=1S/C14H12N2O3S/c1-8(11-4-5-12(19-11)14(17)18)16-9-2-3-10-13(6-9)20-7-15-10/h2-8,16H,1H3,(H,17,18)
InChIKeySCZDALRZEKDUHW-UHFFFAOYSA-N
MW288.33 g/mol
LogP3.76
Rot. Bonds4

About 5-[1-(1,3-benzothiazol-6-ylamino)ethyl]furan-2-carboxylic acid

5-[1-(1,3-benzothiazol-6-ylamino)ethyl]furan-2-carboxylic acid (PubChem CID 107805884) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 5-[1-(1,3-benzothiazol-6-ylamino)ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(1,3-benzothiazol-6-ylamino)ethyl]furan-2-carboxylic acid
PubChem CID107805884
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name5-[1-(1,3-benzothiazol-6-ylamino)ethyl]furan-2-carboxylic acid
SMILESCC(Nc1ccc2ncsc2c1)c1ccc(C(=O)O)o1
InChIInChI=1S/C14H12N2O3S/c1-8(11-4-5-12(19-11)14(17)18)16-9-2-3-10-13(6-9)20-7-15-10/h2-8,16H,1H3,(H,17,18)
InChIKeySCZDALRZEKDUHW-UHFFFAOYSA-N
XLogP3.76
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzothiazol-6-ylamino)-2-methylbutanoic acid
CID 68784217
5-[1-(3-chloro-4-methylanilino)ethyl]furan-2-carboxylic acid
CID 103231504
5-[1-(4-ethoxyanilino)ethyl]furan-2-carboxylic acid
CID 103231754
(2S)-1-(4-acetylpiperazin-1-yl)-2-(1,3-benzothiazol-6-ylamino)propan-1-one
CID 95579019
5-[1-(thiophen-3-ylamino)ethyl]furan-2-carboxylic acid
CID 103255803
N-[1-[4-(dimethylamino)phenyl]ethyl]-1,3-benzothiazol-6-amine
CID 103936344
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1,3-benzothiazol-6-amine
CID 107803954
N-(1,3-benzothiazol-6-yl)-5-chlorofuran-2-carboxamide
CID 113223158
N-[1-(5-chlorothiophen-2-yl)ethyl]-1,3-benzothiazol-6-amine
CID 107803759
N-(1,3-benzothiazol-6-yl)-2-(methylamino)propanamide
CID 107805211
N-(1-ethylsulfonylpropan-2-yl)-1,3-benzothiazol-6-amine
CID 103936349
N-[1-(4-ethoxyphenyl)ethyl]-1,3-benzothiazol-6-amine
CID 107803950

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1,3-benzothiazol-6-ylamino)ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-(1,3-benzothiazol-6-ylamino)ethyl]furan-2-carboxylic acid (CID 107805884) is 5-[1-(1,3-benzothiazol-6-ylamino)ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-(1,3-benzothiazol-6-ylamino)ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-(1,3-benzothiazol-6-ylamino)ethyl]furan-2-carboxylic acid is CC(Nc1ccc2ncsc2c1)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[1-(1,3-benzothiazol-6-ylamino)ethyl]furan-2-carboxylic acid?
The InChIKey is SCZDALRZEKDUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-8(11-4-5-12(19-11)14(17)18)16-9-2-3-10-13(6-9)20-7-15-10/h2-8,16H,1H3,(H,17,18).
What are the key properties of 5-[1-(1,3-benzothiazol-6-ylamino)ethyl]furan-2-carboxylic acid?
5-[1-(1,3-benzothiazol-6-ylamino)ethyl]furan-2-carboxylic acid has a molecular weight of 288.33 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1,3-benzothiazol-6-ylamino)ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 107805884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).