5-(1,3-benzothiazol-2-ylmethylsulfanyl)furan-2-carboxylic acid

C13H9NO3S2 — CID 63941621

IUPAC5-(1,3-benzothiazol-2-ylmethylsulfanyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(SCc2nc3ccccc3s2)o1
InChIInChI=1S/C13H9NO3S2/c15-13(16)9-5-6-12(17-9)18-7-11-14-8-3-1-2-4-10(8)19-11/h1-6H,7H2,(H,15,16)
InChIKeySHTIVYWAIIJUBL-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.88
Rot. Bonds4

About 5-(1,3-benzothiazol-2-ylmethylsulfanyl)furan-2-carboxylic acid

5-(1,3-benzothiazol-2-ylmethylsulfanyl)furan-2-carboxylic acid (PubChem CID 63941621) has the molecular formula C13H9NO3S2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-ylmethylsulfanyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-ylmethylsulfanyl)furan-2-carboxylic acid
PubChem CID63941621
Molecular FormulaC13H9NO3S2
Molecular Weight291.35 g/mol
Exact Mass291.00
IUPAC Name5-(1,3-benzothiazol-2-ylmethylsulfanyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(SCc2nc3ccccc3s2)o1
InChIInChI=1S/C13H9NO3S2/c15-13(16)9-5-6-12(17-9)18-7-11-14-8-3-1-2-4-10(8)19-11/h1-6H,7H2,(H,15,16)
InChIKeySHTIVYWAIIJUBL-UHFFFAOYSA-N
XLogP3.88
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-(1,3-benzothiazol-2-ylmethylsulfanyl)propanoic acid
CID 107773522
1-[5-(aminomethyl)furan-2-yl]-2-(1,3-benzothiazol-2-yl)ethanone
CID 116590110
5-(1,3-benzothiazol-2-ylmethyl)-2-methylbenzoic acid
CID 79818498
2-(1,3-benzothiazol-2-ylmethylsulfanyl)butanoic acid
CID 105352800
2-(1,3-benzothiazol-2-yl)-1-(5-bromofuran-2-yl)ethanone
CID 43118444
1-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]ethanone
CID 113437421
2-[2-(1,3-benzothiazol-2-yl)ethoxy]acetic acid
CID 13285733
2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-benzothiazole
CID 2345708
1,3-benzothiazol-2-ylmethylsulfanylmethanethiol
CID 152704956
5-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]furan-2-carboxylic acid
CID 63943165
4-(1,3-benzothiazol-2-yl)but-2-enoic acid
CID 79819074
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-phenylacetamide
CID 31528997

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-ylmethylsulfanyl)furan-2-carboxylic acid?
The IUPAC name of 5-(1,3-benzothiazol-2-ylmethylsulfanyl)furan-2-carboxylic acid (CID 63941621) is 5-(1,3-benzothiazol-2-ylmethylsulfanyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(1,3-benzothiazol-2-ylmethylsulfanyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(1,3-benzothiazol-2-ylmethylsulfanyl)furan-2-carboxylic acid is O=C(O)c1ccc(SCc2nc3ccccc3s2)o1.
What is the InChIKey of 5-(1,3-benzothiazol-2-ylmethylsulfanyl)furan-2-carboxylic acid?
The InChIKey is SHTIVYWAIIJUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3S2/c15-13(16)9-5-6-12(17-9)18-7-11-14-8-3-1-2-4-10(8)19-11/h1-6H,7H2,(H,15,16).
What are the key properties of 5-(1,3-benzothiazol-2-ylmethylsulfanyl)furan-2-carboxylic acid?
5-(1,3-benzothiazol-2-ylmethylsulfanyl)furan-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-ylmethylsulfanyl)furan-2-carboxylic acid is sourced from PubChem (CID 63941621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).