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

C13H11BrClNO3S — CID 82779511

IUPAC4-[4-(4-bromo-2-chlorophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid
SMILESO=C(O)CCCn1c(-c2ccc(Br)cc2Cl)csc1=O
InChIInChI=1S/C13H11BrClNO3S/c14-8-3-4-9(10(15)6-8)11-7-20-13(19)16(11)5-1-2-12(17)18/h3-4,6-7H,1-2,5H2,(H,17,18)
InChIKeyNIYRBFQJGPZPLD-UHFFFAOYSA-N
MW376.66 g/mol
LogP3.86
Rot. Bonds5

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

4-[4-(4-bromo-2-chlorophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid (PubChem CID 82779511) has the molecular formula C13H11BrClNO3S and a molecular weight of 376.66 g/mol. Its IUPAC name is 4-[4-(4-bromo-2-chlorophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-(4-bromo-2-chlorophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid
PubChem CID82779511
Molecular FormulaC13H11BrClNO3S
Molecular Weight376.66 g/mol
Exact Mass374.93
IUPAC Name4-[4-(4-bromo-2-chlorophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid
SMILESO=C(O)CCCn1c(-c2ccc(Br)cc2Cl)csc1=O
InChIInChI=1S/C13H11BrClNO3S/c14-8-3-4-9(10(15)6-8)11-7-20-13(19)16(11)5-1-2-12(17)18/h3-4,6-7H,1-2,5H2,(H,17,18)
InChIKeyNIYRBFQJGPZPLD-UHFFFAOYSA-N
XLogP3.86
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.66
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromo-2-chlorophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid?
The IUPAC name of 4-[4-(4-bromo-2-chlorophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid (CID 82779511) is 4-[4-(4-bromo-2-chlorophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid.
What is the SMILES notation for 4-[4-(4-bromo-2-chlorophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid?
The canonical SMILES for 4-[4-(4-bromo-2-chlorophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid is O=C(O)CCCn1c(-c2ccc(Br)cc2Cl)csc1=O.
What is the InChIKey of 4-[4-(4-bromo-2-chlorophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid?
The InChIKey is NIYRBFQJGPZPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO3S/c14-8-3-4-9(10(15)6-8)11-7-20-13(19)16(11)5-1-2-12(17)18/h3-4,6-7H,1-2,5H2,(H,17,18).
What are the key properties of 4-[4-(4-bromo-2-chlorophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid?
4-[4-(4-bromo-2-chlorophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid has a molecular weight of 376.66 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromo-2-chlorophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid is sourced from PubChem (CID 82779511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).