5-(4-chloro-1-benzothiophen-2-yl)-1,2-oxazole-3-carboxylic acid

C12H6ClNO3S — CID 115110030

IUPAC5-(4-chloro-1-benzothiophen-2-yl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cc3c(Cl)cccc3s2)on1
InChIInChI=1S/C12H6ClNO3S/c13-7-2-1-3-10-6(7)4-11(18-10)9-5-8(12(15)16)14-17-9/h1-5H,(H,15,16)
InChIKeyCUXMIEDCSDDIIF-UHFFFAOYSA-N
MW279.70 g/mol
LogP3.91
Rot. Bonds2

About 5-(4-chloro-1-benzothiophen-2-yl)-1,2-oxazole-3-carboxylic acid

5-(4-chloro-1-benzothiophen-2-yl)-1,2-oxazole-3-carboxylic acid (PubChem CID 115110030) has the molecular formula C12H6ClNO3S and a molecular weight of 279.70 g/mol. Its IUPAC name is 5-(4-chloro-1-benzothiophen-2-yl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-chloro-1-benzothiophen-2-yl)-1,2-oxazole-3-carboxylic acid
PubChem CID115110030
Molecular FormulaC12H6ClNO3S
Molecular Weight279.70 g/mol
Exact Mass278.98
IUPAC Name5-(4-chloro-1-benzothiophen-2-yl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cc3c(Cl)cccc3s2)on1
InChIInChI=1S/C12H6ClNO3S/c13-7-2-1-3-10-6(7)4-11(18-10)9-5-8(12(15)16)14-17-9/h1-5H,(H,15,16)
InChIKeyCUXMIEDCSDDIIF-UHFFFAOYSA-N
XLogP3.91
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.70
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-1-benzothiophen-2-yl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(4-chloro-1-benzothiophen-2-yl)-1,2-oxazole-3-carboxylic acid (CID 115110030) is 5-(4-chloro-1-benzothiophen-2-yl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(4-chloro-1-benzothiophen-2-yl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(4-chloro-1-benzothiophen-2-yl)-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(-c2cc3c(Cl)cccc3s2)on1.
What is the InChIKey of 5-(4-chloro-1-benzothiophen-2-yl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is CUXMIEDCSDDIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClNO3S/c13-7-2-1-3-10-6(7)4-11(18-10)9-5-8(12(15)16)14-17-9/h1-5H,(H,15,16).
What are the key properties of 5-(4-chloro-1-benzothiophen-2-yl)-1,2-oxazole-3-carboxylic acid?
5-(4-chloro-1-benzothiophen-2-yl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 279.70 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-1-benzothiophen-2-yl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 115110030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).