2-[(6-fluoro-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid

C11H8FNO4S2 — CID 91875376

IUPAC2-[(6-fluoro-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
SMILESO=C(O)CC(Sc1nc2ccc(F)cc2s1)C(=O)O
InChIInChI=1S/C11H8FNO4S2/c12-5-1-2-6-7(3-5)18-11(13-6)19-8(10(16)17)4-9(14)15/h1-3,8H,4H2,(H,14,15)(H,16,17)
InChIKeyLMBIIGUYEJEDKL-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.46
Rot. Bonds5

About 2-[(6-fluoro-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid

2-[(6-fluoro-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid (PubChem CID 91875376) has the molecular formula C11H8FNO4S2 and a molecular weight of 301.32 g/mol. Its IUPAC name is 2-[(6-fluoro-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid.

Molecular Properties

Compound Name2-[(6-fluoro-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
PubChem CID91875376
Molecular FormulaC11H8FNO4S2
Molecular Weight301.32 g/mol
Exact Mass300.99
IUPAC Name2-[(6-fluoro-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
SMILESO=C(O)CC(Sc1nc2ccc(F)cc2s1)C(=O)O
InChIInChI=1S/C11H8FNO4S2/c12-5-1-2-6-7(3-5)18-11(13-6)19-8(10(16)17)4-9(14)15/h1-3,8H,4H2,(H,14,15)(H,16,17)
InChIKeyLMBIIGUYEJEDKL-UHFFFAOYSA-N
XLogP2.46
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-Benzothiazolylthio)acetic acid
CID 80525
3-(1,3-Benzothiazol-2-ylsulfanyl)propanoic acid
CID 224561
1-(Benzthiazol-2-ylthio)-propan-2-one
CID 252398
4-(1,3-Benzothiazol-2-yl)butanoic acid
CID 829788
2-(2-Benzothiazolylthio)ethanol
CID 20790
Benzothiazolethiol, 2-ethoxycarbonylmethyl-
CID 46370
(1,3-Benzothiazol-2-yl)acetic acid
CID 4961664
3-(1,3-Benzothiazol-2-yl)propanoic acid
CID 770976
Butanedioic acid, 2-(2-benzothiazolylthio)-
CID 5463760
S-(2-Benzothiazolyl)cysteine
CID 119392
Allyl benzothiazol-2-yl disulfide
CID 87074839
2-(Allylthio)benzo[d]thiazole
CID 2771902

Frequently Asked Questions

What is the IUPAC name of 2-[(6-fluoro-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid?
The IUPAC name of 2-[(6-fluoro-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid (CID 91875376) is 2-[(6-fluoro-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid.
What is the SMILES notation for 2-[(6-fluoro-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid?
The canonical SMILES for 2-[(6-fluoro-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid is O=C(O)CC(Sc1nc2ccc(F)cc2s1)C(=O)O.
What is the InChIKey of 2-[(6-fluoro-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid?
The InChIKey is LMBIIGUYEJEDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO4S2/c12-5-1-2-6-7(3-5)18-11(13-6)19-8(10(16)17)4-9(14)15/h1-3,8H,4H2,(H,14,15)(H,16,17).
What are the key properties of 2-[(6-fluoro-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid?
2-[(6-fluoro-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid has a molecular weight of 301.32 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-fluoro-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid is sourced from PubChem (CID 91875376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).