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

C13H15NO3S2 — CID 64916269

IUPAC2-methyl-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]propanoic acid
SMILESCc1oc(-c2cccs2)nc1CSCC(C)C(=O)O
InChIInChI=1S/C13H15NO3S2/c1-8(13(15)16)6-18-7-10-9(2)17-12(14-10)11-4-3-5-19-11/h3-5,8H,6-7H2,1-2H3,(H,15,16)
InChIKeyCSURYCXCSVZRQF-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.67
Rot. Bonds6

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

2-methyl-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]propanoic acid (PubChem CID 64916269) has the molecular formula C13H15NO3S2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-methyl-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]propanoic acid
PubChem CID64916269
Molecular FormulaC13H15NO3S2
Molecular Weight297.40 g/mol
Exact Mass297.05
IUPAC Name2-methyl-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]propanoic acid
SMILESCc1oc(-c2cccs2)nc1CSCC(C)C(=O)O
InChIInChI=1S/C13H15NO3S2/c1-8(13(15)16)6-18-7-10-9(2)17-12(14-10)11-4-3-5-19-11/h3-5,8H,6-7H2,1-2H3,(H,15,16)
InChIKeyCSURYCXCSVZRQF-UHFFFAOYSA-N
XLogP3.67
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-3-methyl-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid
CID 106442416
2-methyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propanoic acid
CID 64915706
3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]propan-1-ol
CID 66128721
(2S,3S)-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]butan-2-ol
CID 96535838
3-methyl-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylamino]butanoic acid
CID 43468711
N-(2-aminoethyl)-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide
CID 119384938
(2S,3S)-3-methyl-2-[[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]pentanoic acid
CID 119194033
4-(chloromethyl)-5-methyl-2-thiophen-2-yl-1,3-oxazole
CID 5076491
(2R)-N-[(2-chlorophenyl)methyl]-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]propanamide
CID 31407456
methyl 2-methyl-3-[methyl-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]amino]propanoate
CID 60965751
N-(2-methyl-1-phenylpropyl)-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide
CID 24627992
2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 15996873

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-methyl-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]propanoic acid (CID 64916269) is 2-methyl-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]propanoic acid is Cc1oc(-c2cccs2)nc1CSCC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]propanoic acid?
The InChIKey is CSURYCXCSVZRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S2/c1-8(13(15)16)6-18-7-10-9(2)17-12(14-10)11-4-3-5-19-11/h3-5,8H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]propanoic acid?
2-methyl-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]propanoic acid has a molecular weight of 297.40 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 64916269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).