4-[4-(2-bromo-4-fluorophenyl)-1,3-thiazol-2-yl]butanoic acid

C13H11BrFNO2S — CID 114263364

IUPAC4-[4-(2-bromo-4-fluorophenyl)-1,3-thiazol-2-yl]butanoic acid
SMILESO=C(O)CCCc1nc(-c2ccc(F)cc2Br)cs1
InChIInChI=1S/C13H11BrFNO2S/c14-10-6-8(15)4-5-9(10)11-7-19-12(16-11)2-1-3-13(17)18/h4-7H,1-3H2,(H,17,18)
InChIKeyRPNWRRLVPGFAKQ-UHFFFAOYSA-N
MW344.21 g/mol
LogP4.12
Rot. Bonds5

About 4-[4-(2-bromo-4-fluorophenyl)-1,3-thiazol-2-yl]butanoic acid

4-[4-(2-bromo-4-fluorophenyl)-1,3-thiazol-2-yl]butanoic acid (PubChem CID 114263364) has the molecular formula C13H11BrFNO2S and a molecular weight of 344.21 g/mol. Its IUPAC name is 4-[4-(2-bromo-4-fluorophenyl)-1,3-thiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-(2-bromo-4-fluorophenyl)-1,3-thiazol-2-yl]butanoic acid
PubChem CID114263364
Molecular FormulaC13H11BrFNO2S
Molecular Weight344.21 g/mol
Exact Mass342.97
IUPAC Name4-[4-(2-bromo-4-fluorophenyl)-1,3-thiazol-2-yl]butanoic acid
SMILESO=C(O)CCCc1nc(-c2ccc(F)cc2Br)cs1
InChIInChI=1S/C13H11BrFNO2S/c14-10-6-8(15)4-5-9(10)11-7-19-12(16-11)2-1-3-13(17)18/h4-7H,1-3H2,(H,17,18)
InChIKeyRPNWRRLVPGFAKQ-UHFFFAOYSA-N
XLogP4.12
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-bromo-4-fluorophenyl)-1,3-thiazol-2-yl]butanoic acid?
The IUPAC name of 4-[4-(2-bromo-4-fluorophenyl)-1,3-thiazol-2-yl]butanoic acid (CID 114263364) is 4-[4-(2-bromo-4-fluorophenyl)-1,3-thiazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[4-(2-bromo-4-fluorophenyl)-1,3-thiazol-2-yl]butanoic acid?
The canonical SMILES for 4-[4-(2-bromo-4-fluorophenyl)-1,3-thiazol-2-yl]butanoic acid is O=C(O)CCCc1nc(-c2ccc(F)cc2Br)cs1.
What is the InChIKey of 4-[4-(2-bromo-4-fluorophenyl)-1,3-thiazol-2-yl]butanoic acid?
The InChIKey is RPNWRRLVPGFAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO2S/c14-10-6-8(15)4-5-9(10)11-7-19-12(16-11)2-1-3-13(17)18/h4-7H,1-3H2,(H,17,18).
What are the key properties of 4-[4-(2-bromo-4-fluorophenyl)-1,3-thiazol-2-yl]butanoic acid?
4-[4-(2-bromo-4-fluorophenyl)-1,3-thiazol-2-yl]butanoic acid has a molecular weight of 344.21 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-bromo-4-fluorophenyl)-1,3-thiazol-2-yl]butanoic acid is sourced from PubChem (CID 114263364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).