2-(1,3-benzothiazol-2-ylsulfanyl)pentanedioic acid

C12H11NO4S2 — CID 19427533

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)pentanedioic acid
SMILESO=C(O)CCC(Sc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C12H11NO4S2/c14-10(15)6-5-9(11(16)17)19-12-13-7-3-1-2-4-8(7)18-12/h1-4,9H,5-6H2,(H,14,15)(H,16,17)
InChIKeyKONWGDJNDDUHSR-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.71
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylsulfanyl)pentanedioic acid

2-(1,3-benzothiazol-2-ylsulfanyl)pentanedioic acid (PubChem CID 19427533) has the molecular formula C12H11NO4S2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)pentanedioic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)pentanedioic acid
PubChem CID19427533
Molecular FormulaC12H11NO4S2
Molecular Weight297.36 g/mol
Exact Mass297.01
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)pentanedioic acid
SMILESO=C(O)CCC(Sc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C12H11NO4S2/c14-10(15)6-5-9(11(16)17)19-12-13-7-3-1-2-4-8(7)18-12/h1-4,9H,5-6H2,(H,14,15)(H,16,17)
InChIKeyKONWGDJNDDUHSR-UHFFFAOYSA-N
XLogP2.71
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid
CID 29417264
2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid
CID 18416965
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 6927172
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(chloromethyl)butanedioic acid
CID 19772405
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 60656316
3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid
CID 54156818
2-(1,3-benzothiazol-2-ylsulfanyl)butanediamide
CID 70410957
2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]butanedioic acid
CID 18966887
2-[(5-bromo-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
CID 91875370
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
(2S)-2-aminopentanedioic acid;1,3-benzothiazol-2-amine
CID 86760076
2-[(6-fluoro-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
CID 91875376

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)pentanedioic acid?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)pentanedioic acid (CID 19427533) is 2-(1,3-benzothiazol-2-ylsulfanyl)pentanedioic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)pentanedioic acid?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)pentanedioic acid is O=C(O)CCC(Sc1nc2ccccc2s1)C(=O)O.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)pentanedioic acid?
The InChIKey is KONWGDJNDDUHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4S2/c14-10(15)6-5-9(11(16)17)19-12-13-7-3-1-2-4-8(7)18-12/h1-4,9H,5-6H2,(H,14,15)(H,16,17).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)pentanedioic acid?
2-(1,3-benzothiazol-2-ylsulfanyl)pentanedioic acid has a molecular weight of 297.36 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)pentanedioic acid is sourced from PubChem (CID 19427533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).