2-[2-(furan-2-yl)ethyl]-1,3-benzothiazole-6-carboxylic acid

C14H11NO3S — CID 107470275

IUPAC2-[2-(furan-2-yl)ethyl]-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(CCc3ccco3)sc2c1
InChIInChI=1S/C14H11NO3S/c16-14(17)9-3-5-11-12(8-9)19-13(15-11)6-4-10-2-1-7-18-10/h1-3,5,7-8H,4,6H2,(H,16,17)
InChIKeyRDJASCPNJWTNPF-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.37
Rot. Bonds4

About 2-[2-(furan-2-yl)ethyl]-1,3-benzothiazole-6-carboxylic acid

2-[2-(furan-2-yl)ethyl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 107470275) has the molecular formula C14H11NO3S and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-[2-(furan-2-yl)ethyl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[2-(furan-2-yl)ethyl]-1,3-benzothiazole-6-carboxylic acid
PubChem CID107470275
Molecular FormulaC14H11NO3S
Molecular Weight273.31 g/mol
Exact Mass273.05
IUPAC Name2-[2-(furan-2-yl)ethyl]-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(CCc3ccco3)sc2c1
InChIInChI=1S/C14H11NO3S/c16-14(17)9-3-5-11-12(8-9)19-13(15-11)6-4-10-2-1-7-18-10/h1-3,5,7-8H,4,6H2,(H,16,17)
InChIKeyRDJASCPNJWTNPF-UHFFFAOYSA-N
XLogP3.37
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,3,3-trifluoropropyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470364
2-(3-thiophen-2-ylpropyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470174
2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470149
2-[2-(2,2-difluoroethoxy)ethyl]-1,3-benzothiazole-6-carboxylic acid
CID 107470187
2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride
CID 70181795
2-(2-methoxy-2-methylpropyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470380
2-[(2-chloro-1,3-benzothiazole-6-carbonyl)-(furan-2-ylmethyl)amino]acetic acid
CID 100787872
2-amino-N-ethyl-N-(furan-2-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 65349536
2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylic acid
CID 2728386
N-[(2R)-4-(furan-2-yl)butan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 41091056
2-(2,6-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470349
2-[(2,5-dimethylphenyl)methyl]-1,3-benzothiazole-6-carboxylic acid
CID 107470208

Frequently Asked Questions

What is the IUPAC name of 2-[2-(furan-2-yl)ethyl]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[2-(furan-2-yl)ethyl]-1,3-benzothiazole-6-carboxylic acid (CID 107470275) is 2-[2-(furan-2-yl)ethyl]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[2-(furan-2-yl)ethyl]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[2-(furan-2-yl)ethyl]-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2nc(CCc3ccco3)sc2c1.
What is the InChIKey of 2-[2-(furan-2-yl)ethyl]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is RDJASCPNJWTNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3S/c16-14(17)9-3-5-11-12(8-9)19-13(15-11)6-4-10-2-1-7-18-10/h1-3,5,7-8H,4,6H2,(H,16,17).
What are the key properties of 2-[2-(furan-2-yl)ethyl]-1,3-benzothiazole-6-carboxylic acid?
2-[2-(furan-2-yl)ethyl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 273.31 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(furan-2-yl)ethyl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 107470275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).