4-fluoro-3-[2-[4-(methylcarbamoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]ethenyl]benzoic acid

C18H17FN2O3S — CID 136557214

IUPAC4-fluoro-3-[2-[4-(methylcarbamoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]ethenyl]benzoic acid
SMILESCNC(=O)C1CCCc2sc(C=Cc3cc(C(=O)O)ccc3F)nc21
InChIInChI=1S/C18H17FN2O3S/c1-20-17(22)12-3-2-4-14-16(12)21-15(25-14)8-6-10-9-11(18(23)24)5-7-13(10)19/h5-9,12H,2-4H2,1H3,(H,20,22)(H,23,24)
InChIKeyFACPQKFLZWPVCO-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.32
Rot. Bonds4

About 4-fluoro-3-[2-[4-(methylcarbamoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]ethenyl]benzoic acid

4-fluoro-3-[2-[4-(methylcarbamoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]ethenyl]benzoic acid (PubChem CID 136557214) has the molecular formula C18H17FN2O3S and a molecular weight of 360.41 g/mol. Its IUPAC name is 4-fluoro-3-[2-[4-(methylcarbamoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[2-[4-(methylcarbamoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]ethenyl]benzoic acid
PubChem CID136557214
Molecular FormulaC18H17FN2O3S
Molecular Weight360.41 g/mol
Exact Mass360.09
IUPAC Name4-fluoro-3-[2-[4-(methylcarbamoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]ethenyl]benzoic acid
SMILESCNC(=O)C1CCCc2sc(C=Cc3cc(C(=O)O)ccc3F)nc21
InChIInChI=1S/C18H17FN2O3S/c1-20-17(22)12-3-2-4-14-16(12)21-15(25-14)8-6-10-9-11(18(23)24)5-7-13(10)19/h5-9,12H,2-4H2,1H3,(H,20,22)(H,23,24)
InChIKeyFACPQKFLZWPVCO-UHFFFAOYSA-N
XLogP3.32
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[2-[4-(methylcarbamoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]ethenyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[2-[4-(methylcarbamoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]ethenyl]benzoic acid (CID 136557214) is 4-fluoro-3-[2-[4-(methylcarbamoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]ethenyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[2-[4-(methylcarbamoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]ethenyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[2-[4-(methylcarbamoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]ethenyl]benzoic acid is CNC(=O)C1CCCc2sc(C=Cc3cc(C(=O)O)ccc3F)nc21.
What is the InChIKey of 4-fluoro-3-[2-[4-(methylcarbamoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]ethenyl]benzoic acid?
The InChIKey is FACPQKFLZWPVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3S/c1-20-17(22)12-3-2-4-14-16(12)21-15(25-14)8-6-10-9-11(18(23)24)5-7-13(10)19/h5-9,12H,2-4H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 4-fluoro-3-[2-[4-(methylcarbamoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]ethenyl]benzoic acid?
4-fluoro-3-[2-[4-(methylcarbamoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]ethenyl]benzoic acid has a molecular weight of 360.41 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[2-[4-(methylcarbamoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]ethenyl]benzoic acid is sourced from PubChem (CID 136557214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).