3-(1,3-benzothiazol-2-yl)-4-(5-bromo-2-fluorophenyl)but-3-enoic acid

C17H11BrFNO2S — CID 4787378

IUPAC3-(1,3-benzothiazol-2-yl)-4-(5-bromo-2-fluorophenyl)but-3-enoic acid
SMILESO=C(O)CC(=Cc1cc(Br)ccc1F)c1nc2ccccc2s1
InChIInChI=1S/C17H11BrFNO2S/c18-12-5-6-13(19)10(8-12)7-11(9-16(21)22)17-20-14-3-1-2-4-15(14)23-17/h1-8H,9H2,(H,21,22)
InChIKeyUKNQTWPRFXOZQF-UHFFFAOYSA-N
MW392.25 g/mol
LogP5.21
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-4-(5-bromo-2-fluorophenyl)but-3-enoic acid

3-(1,3-benzothiazol-2-yl)-4-(5-bromo-2-fluorophenyl)but-3-enoic acid (PubChem CID 4787378) has the molecular formula C17H11BrFNO2S and a molecular weight of 392.25 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-4-(5-bromo-2-fluorophenyl)but-3-enoic acid.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-4-(5-bromo-2-fluorophenyl)but-3-enoic acid
PubChem CID4787378
Molecular FormulaC17H11BrFNO2S
Molecular Weight392.25 g/mol
Exact Mass390.97
IUPAC Name3-(1,3-benzothiazol-2-yl)-4-(5-bromo-2-fluorophenyl)but-3-enoic acid
SMILESO=C(O)CC(=Cc1cc(Br)ccc1F)c1nc2ccccc2s1
InChIInChI=1S/C17H11BrFNO2S/c18-12-5-6-13(19)10(8-12)7-11(9-16(21)22)17-20-14-3-1-2-4-15(14)23-17/h1-8H,9H2,(H,21,22)
InChIKeyUKNQTWPRFXOZQF-UHFFFAOYSA-N
XLogP5.21
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.25
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-Bromophenyl)benzo[D]thiazole
CID 6382460
[3-Bromo-5-(4,5,7-trifluoro-benzothiazol-2-ylmethyl)-phenyl]-acetic acid
CID 21463571
6-(1,3-Benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic acid
CID 4912821
(E)-3-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)but-3-enoic acid
CID 6515534
(E)-3-(1,3-benzothiazol-2-yl)-4-(4-methylphenyl)but-3-enoic acid
CID 7515753
(E)-4-(1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pent-4-enoic acid
CID 8866832
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)ethenyl]sulfanylacetic acid
CID 5993675
3-[5-(Trifluoromethyl)-1,3-benzothiazol-2-yl]propanoic acid
CID 7131997
(E)-3-(1,3-benzothiazol-2-yl)-4-(2,5-dimethylphenyl)but-3-enoic acid
CID 5963400
(E)-3-(1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)phenyl]but-3-enoic acid
CID 6523285
(E)-3-(1,3-benzothiazol-2-yl)-4-(3-fluorophenyl)but-3-enoic acid
CID 6536117
4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid;2,2,2-trifluoroacetate
CID 54582345

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-(5-bromo-2-fluorophenyl)but-3-enoic acid?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-(5-bromo-2-fluorophenyl)but-3-enoic acid (CID 4787378) is 3-(1,3-benzothiazol-2-yl)-4-(5-bromo-2-fluorophenyl)but-3-enoic acid.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-4-(5-bromo-2-fluorophenyl)but-3-enoic acid?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-4-(5-bromo-2-fluorophenyl)but-3-enoic acid is O=C(O)CC(=Cc1cc(Br)ccc1F)c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-4-(5-bromo-2-fluorophenyl)but-3-enoic acid?
The InChIKey is UKNQTWPRFXOZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrFNO2S/c18-12-5-6-13(19)10(8-12)7-11(9-16(21)22)17-20-14-3-1-2-4-15(14)23-17/h1-8H,9H2,(H,21,22).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-4-(5-bromo-2-fluorophenyl)but-3-enoic acid?
3-(1,3-benzothiazol-2-yl)-4-(5-bromo-2-fluorophenyl)but-3-enoic acid has a molecular weight of 392.25 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-4-(5-bromo-2-fluorophenyl)but-3-enoic acid is sourced from PubChem (CID 4787378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).