2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetic acid

C12H13NO3S2 — CID 6624352

IUPAC2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetic acid
SMILESCc1ccsc1-c1nc(CSCC(=O)O)c(C)o1
InChIInChI=1S/C12H13NO3S2/c1-7-3-4-18-11(7)12-13-9(8(2)16-12)5-17-6-10(14)15/h3-4H,5-6H2,1-2H3,(H,14,15)
InChIKeyIFFZMSGUPCWGNV-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.34
Rot. Bonds5

About 2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetic acid

2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetic acid (PubChem CID 6624352) has the molecular formula C12H13NO3S2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetic acid
PubChem CID6624352
Molecular FormulaC12H13NO3S2
Molecular Weight283.37 g/mol
Exact Mass283.03
IUPAC Name2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetic acid
SMILESCc1ccsc1-c1nc(CSCC(=O)O)c(C)o1
InChIInChI=1S/C12H13NO3S2/c1-7-3-4-18-11(7)12-13-9(8(2)16-12)5-17-6-10(14)15/h3-4H,5-6H2,1-2H3,(H,14,15)
InChIKeyIFFZMSGUPCWGNV-UHFFFAOYSA-N
XLogP3.34
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetic acid (CID 6624352) is 2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetic acid is Cc1ccsc1-c1nc(CSCC(=O)O)c(C)o1.
What is the InChIKey of 2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetic acid?
The InChIKey is IFFZMSGUPCWGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S2/c1-7-3-4-18-11(7)12-13-9(8(2)16-12)5-17-6-10(14)15/h3-4H,5-6H2,1-2H3,(H,14,15).
What are the key properties of 2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetic acid?
2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetic acid has a molecular weight of 283.37 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetic acid is sourced from PubChem (CID 6624352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).