2-[(E)-2-(6-fluoro-1,3-benzothiazol-2-yl)ethenyl]-1,3-thiazole-5-carboxylic acid

C13H7FN2O2S2 — CID 167880715

IUPAC2-[(E)-2-(6-fluoro-1,3-benzothiazol-2-yl)ethenyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(/C=C/c2nc3ccc(F)cc3s2)s1
InChIInChI=1S/C13H7FN2O2S2/c14-7-1-2-8-9(5-7)19-12(16-8)4-3-11-15-6-10(20-11)13(17)18/h1-6H,(H,17,18)/b4-3+
InChIKeyWODZWCQDOAKEAH-ONEGZZNKSA-N
MW306.34 g/mol
LogP3.76
Rot. Bonds3

About 2-[(E)-2-(6-fluoro-1,3-benzothiazol-2-yl)ethenyl]-1,3-thiazole-5-carboxylic acid

2-[(E)-2-(6-fluoro-1,3-benzothiazol-2-yl)ethenyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 167880715) has the molecular formula C13H7FN2O2S2 and a molecular weight of 306.34 g/mol. Its IUPAC name is 2-[(E)-2-(6-fluoro-1,3-benzothiazol-2-yl)ethenyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-(6-fluoro-1,3-benzothiazol-2-yl)ethenyl]-1,3-thiazole-5-carboxylic acid
PubChem CID167880715
Molecular FormulaC13H7FN2O2S2
Molecular Weight306.34 g/mol
Exact Mass305.99
IUPAC Name2-[(E)-2-(6-fluoro-1,3-benzothiazol-2-yl)ethenyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(/C=C/c2nc3ccc(F)cc3s2)s1
InChIInChI=1S/C13H7FN2O2S2/c14-7-1-2-8-9(5-7)19-12(16-8)4-3-11-15-6-10(20-11)13(17)18/h1-6H,(H,17,18)/b4-3+
InChIKeyWODZWCQDOAKEAH-ONEGZZNKSA-N
XLogP3.76
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(6-fluoro-1,3-benzothiazol-2-yl)ethenyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(E)-2-(6-fluoro-1,3-benzothiazol-2-yl)ethenyl]-1,3-thiazole-5-carboxylic acid (CID 167880715) is 2-[(E)-2-(6-fluoro-1,3-benzothiazol-2-yl)ethenyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-(6-fluoro-1,3-benzothiazol-2-yl)ethenyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(E)-2-(6-fluoro-1,3-benzothiazol-2-yl)ethenyl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(/C=C/c2nc3ccc(F)cc3s2)s1.
What is the InChIKey of 2-[(E)-2-(6-fluoro-1,3-benzothiazol-2-yl)ethenyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is WODZWCQDOAKEAH-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H7FN2O2S2/c14-7-1-2-8-9(5-7)19-12(16-8)4-3-11-15-6-10(20-11)13(17)18/h1-6H,(H,17,18)/b4-3+.
What are the key properties of 2-[(E)-2-(6-fluoro-1,3-benzothiazol-2-yl)ethenyl]-1,3-thiazole-5-carboxylic acid?
2-[(E)-2-(6-fluoro-1,3-benzothiazol-2-yl)ethenyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 306.34 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(6-fluoro-1,3-benzothiazol-2-yl)ethenyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 167880715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).