2-[[5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]methyl]-1,3-oxazole-4-carboxylic acid

C13H13NO5S — CID 67128434

IUPAC2-[[5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]methyl]-1,3-oxazole-4-carboxylic acid
SMILESCC1(c2ccc(Cc3nc(C(=O)O)co3)s2)OCCO1
InChIInChI=1S/C13H13NO5S/c1-13(18-4-5-19-13)10-3-2-8(20-10)6-11-14-9(7-17-11)12(15)16/h2-3,7H,4-6H2,1H3,(H,15,16)
InChIKeyUPVRHGQPGDFMAH-UHFFFAOYSA-N
MW295.32 g/mol
LogP2.24
Rot. Bonds4

About 2-[[5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]methyl]-1,3-oxazole-4-carboxylic acid

2-[[5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]methyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 67128434) has the molecular formula C13H13NO5S and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-[[5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]methyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]methyl]-1,3-oxazole-4-carboxylic acid
PubChem CID67128434
Molecular FormulaC13H13NO5S
Molecular Weight295.32 g/mol
Exact Mass295.05
IUPAC Name2-[[5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]methyl]-1,3-oxazole-4-carboxylic acid
SMILESCC1(c2ccc(Cc3nc(C(=O)O)co3)s2)OCCO1
InChIInChI=1S/C13H13NO5S/c1-13(18-4-5-19-13)10-3-2-8(20-10)6-11-14-9(7-17-11)12(15)16/h2-3,7H,4-6H2,1H3,(H,15,16)
InChIKeyUPVRHGQPGDFMAH-UHFFFAOYSA-N
XLogP2.24
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[[5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]methyl]-1,3-oxazole-4-carboxylic acid (CID 67128434) is 2-[[5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]methyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[[5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[[5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]methyl]-1,3-oxazole-4-carboxylic acid is CC1(c2ccc(Cc3nc(C(=O)O)co3)s2)OCCO1.
What is the InChIKey of 2-[[5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is UPVRHGQPGDFMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S/c1-13(18-4-5-19-13)10-3-2-8(20-10)6-11-14-9(7-17-11)12(15)16/h2-3,7H,4-6H2,1H3,(H,15,16).
What are the key properties of 2-[[5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]methyl]-1,3-oxazole-4-carboxylic acid?
2-[[5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]methyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 295.32 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]methyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 67128434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).