5-(4-bromo-3-chlorophenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid

C14H7BrClNO3S — CID 81290019

IUPAC5-(4-bromo-3-chlorophenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1nc(-c2cccs2)oc1-c1ccc(Br)c(Cl)c1
InChIInChI=1S/C14H7BrClNO3S/c15-8-4-3-7(6-9(8)16)12-11(14(18)19)17-13(20-12)10-2-1-5-21-10/h1-6H,(H,18,19)
InChIKeyRKMZMJYAKQCUAX-UHFFFAOYSA-N
MW384.64 g/mol
LogP5.18
Rot. Bonds3

About 5-(4-bromo-3-chlorophenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid

5-(4-bromo-3-chlorophenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid (PubChem CID 81290019) has the molecular formula C14H7BrClNO3S and a molecular weight of 384.64 g/mol. Its IUPAC name is 5-(4-bromo-3-chlorophenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-bromo-3-chlorophenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid
PubChem CID81290019
Molecular FormulaC14H7BrClNO3S
Molecular Weight384.64 g/mol
Exact Mass382.90
IUPAC Name5-(4-bromo-3-chlorophenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1nc(-c2cccs2)oc1-c1ccc(Br)c(Cl)c1
InChIInChI=1S/C14H7BrClNO3S/c15-8-4-3-7(6-9(8)16)12-11(14(18)19)17-13(20-12)10-2-1-5-21-10/h1-6H,(H,18,19)
InChIKeyRKMZMJYAKQCUAX-UHFFFAOYSA-N
XLogP5.18
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.64
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3,5-dichlorophenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid
CID 29271509
5-(3,4-dimethylphenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid
CID 28547704
3-(4-bromo-3-chlorophenyl)-5-thiophen-2-yl-1,2,4-oxadiazole
CID 25191147
5-(2-chloro-3-fluorophenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid
CID 81454327
5-(3-chlorothiophen-2-yl)-2-phenyl-1,3-oxazole-4-carboxylic acid
CID 80644367
5-(2-ethyl-5-methylpyrazol-3-yl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid
CID 66128674
5-amino-2-(4-bromo-3-chlorophenyl)-1,3-thiazole-4-carboxylic acid
CID 103199996
3-(4-bromo-3-chlorophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 81294878
5-(1-methylsulfonylethyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid
CID 104517925
2-bromo-5-thiophen-2-yl-1,3-thiazole-4-carboxylic acid
CID 106510216
2-(3-chlorothiophen-2-yl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953780
2-amino-5-thiophen-2-ylbenzoic acid
CID 16768750

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-3-chlorophenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 5-(4-bromo-3-chlorophenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid (CID 81290019) is 5-(4-bromo-3-chlorophenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-bromo-3-chlorophenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(4-bromo-3-chlorophenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid is O=C(O)c1nc(-c2cccs2)oc1-c1ccc(Br)c(Cl)c1.
What is the InChIKey of 5-(4-bromo-3-chlorophenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid?
The InChIKey is RKMZMJYAKQCUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrClNO3S/c15-8-4-3-7(6-9(8)16)12-11(14(18)19)17-13(20-12)10-2-1-5-21-10/h1-6H,(H,18,19).
What are the key properties of 5-(4-bromo-3-chlorophenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid?
5-(4-bromo-3-chlorophenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid has a molecular weight of 384.64 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-3-chlorophenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 81290019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).