(E)-3-(1,3-benzothiazol-2-yl)-4-(3-fluorophenyl)but-3-enoic acid

C17H12FNO2S — CID 6536117

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-4-(3-fluorophenyl)but-3-enoic acid
SMILESO=C(O)C/C(=C\c1cccc(F)c1)c1nc2ccccc2s1
InChIInChI=1S/C17H12FNO2S/c18-13-5-3-4-11(9-13)8-12(10-16(20)21)17-19-14-6-1-2-7-15(14)22-17/h1-9H,10H2,(H,20,21)/b12-8+
InChIKeyNBLARXWEORGJIG-XYOKQWHBSA-N
MW313.35 g/mol
LogP4.45
Rot. Bonds4

About (E)-3-(1,3-benzothiazol-2-yl)-4-(3-fluorophenyl)but-3-enoic acid

(E)-3-(1,3-benzothiazol-2-yl)-4-(3-fluorophenyl)but-3-enoic acid (PubChem CID 6536117) has the molecular formula C17H12FNO2S and a molecular weight of 313.35 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-4-(3-fluorophenyl)but-3-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-4-(3-fluorophenyl)but-3-enoic acid
PubChem CID6536117
Molecular FormulaC17H12FNO2S
Molecular Weight313.35 g/mol
Exact Mass313.06
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-4-(3-fluorophenyl)but-3-enoic acid
SMILESO=C(O)C/C(=C\c1cccc(F)c1)c1nc2ccccc2s1
InChIInChI=1S/C17H12FNO2S/c18-13-5-3-4-11(9-13)8-12(10-16(20)21)17-19-14-6-1-2-7-15(14)22-17/h1-9H,10H2,(H,20,21)/b12-8+
InChIKeyNBLARXWEORGJIG-XYOKQWHBSA-N
XLogP4.45
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-4-(3-fluorophenyl)but-3-enoic acid?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-4-(3-fluorophenyl)but-3-enoic acid (CID 6536117) is (E)-3-(1,3-benzothiazol-2-yl)-4-(3-fluorophenyl)but-3-enoic acid.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-4-(3-fluorophenyl)but-3-enoic acid?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-4-(3-fluorophenyl)but-3-enoic acid is O=C(O)C/C(=C\c1cccc(F)c1)c1nc2ccccc2s1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-4-(3-fluorophenyl)but-3-enoic acid?
The InChIKey is NBLARXWEORGJIG-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H12FNO2S/c18-13-5-3-4-11(9-13)8-12(10-16(20)21)17-19-14-6-1-2-7-15(14)22-17/h1-9H,10H2,(H,20,21)/b12-8+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-4-(3-fluorophenyl)but-3-enoic acid?
(E)-3-(1,3-benzothiazol-2-yl)-4-(3-fluorophenyl)but-3-enoic acid has a molecular weight of 313.35 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-4-(3-fluorophenyl)but-3-enoic acid is sourced from PubChem (CID 6536117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).