5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-1-benzofuran-2-carboxylic acid

C15H13NO4S — CID 65295252

IUPAC5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESCc1sc(=O)n(Cc2ccc3oc(C(=O)O)cc3c2)c1C
InChIInChI=1S/C15H13NO4S/c1-8-9(2)21-15(19)16(8)7-10-3-4-12-11(5-10)6-13(20-12)14(17)18/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyBITPPCXVAZRHLM-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.02
Rot. Bonds3

About 5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-1-benzofuran-2-carboxylic acid

5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 65295252) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID65295252
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESCc1sc(=O)n(Cc2ccc3oc(C(=O)O)cc3c2)c1C
InChIInChI=1S/C15H13NO4S/c1-8-9(2)21-15(19)16(8)7-10-3-4-12-11(5-10)6-13(20-12)14(17)18/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyBITPPCXVAZRHLM-UHFFFAOYSA-N
XLogP3.02
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-1-benzofuran-2-carboxylic acid (CID 65295252) is 5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-1-benzofuran-2-carboxylic acid is Cc1sc(=O)n(Cc2ccc3oc(C(=O)O)cc3c2)c1C.
What is the InChIKey of 5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is BITPPCXVAZRHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c1-8-9(2)21-15(19)16(8)7-10-3-4-12-11(5-10)6-13(20-12)14(17)18/h3-6H,7H2,1-2H3,(H,17,18).
What are the key properties of 5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-1-benzofuran-2-carboxylic acid?
5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 303.34 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 65295252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).