3-[2-(propan-2-ylsulfanylmethyl)-4-propyl-1,3-thiazol-5-yl]propanoic acid

C13H21NO2S2 — CID 82432135

IUPAC3-[2-(propan-2-ylsulfanylmethyl)-4-propyl-1,3-thiazol-5-yl]propanoic acid
SMILESCCCc1nc(CSC(C)C)sc1CCC(=O)O
InChIInChI=1S/C13H21NO2S2/c1-4-5-10-11(6-7-13(15)16)18-12(14-10)8-17-9(2)3/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyMVJNXDDZNOGXRQ-UHFFFAOYSA-N
MW287.45 g/mol
LogP3.75
Rot. Bonds8

About 3-[2-(propan-2-ylsulfanylmethyl)-4-propyl-1,3-thiazol-5-yl]propanoic acid

3-[2-(propan-2-ylsulfanylmethyl)-4-propyl-1,3-thiazol-5-yl]propanoic acid (PubChem CID 82432135) has the molecular formula C13H21NO2S2 and a molecular weight of 287.45 g/mol. Its IUPAC name is 3-[2-(propan-2-ylsulfanylmethyl)-4-propyl-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(propan-2-ylsulfanylmethyl)-4-propyl-1,3-thiazol-5-yl]propanoic acid
PubChem CID82432135
Molecular FormulaC13H21NO2S2
Molecular Weight287.45 g/mol
Exact Mass287.10
IUPAC Name3-[2-(propan-2-ylsulfanylmethyl)-4-propyl-1,3-thiazol-5-yl]propanoic acid
SMILESCCCc1nc(CSC(C)C)sc1CCC(=O)O
InChIInChI=1S/C13H21NO2S2/c1-4-5-10-11(6-7-13(15)16)18-12(14-10)8-17-9(2)3/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyMVJNXDDZNOGXRQ-UHFFFAOYSA-N
XLogP3.75
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(propan-2-ylsulfanylmethyl)-4-propyl-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-(propan-2-ylsulfanylmethyl)-4-propyl-1,3-thiazol-5-yl]propanoic acid (CID 82432135) is 3-[2-(propan-2-ylsulfanylmethyl)-4-propyl-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(propan-2-ylsulfanylmethyl)-4-propyl-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(propan-2-ylsulfanylmethyl)-4-propyl-1,3-thiazol-5-yl]propanoic acid is CCCc1nc(CSC(C)C)sc1CCC(=O)O.
What is the InChIKey of 3-[2-(propan-2-ylsulfanylmethyl)-4-propyl-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is MVJNXDDZNOGXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S2/c1-4-5-10-11(6-7-13(15)16)18-12(14-10)8-17-9(2)3/h9H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 3-[2-(propan-2-ylsulfanylmethyl)-4-propyl-1,3-thiazol-5-yl]propanoic acid?
3-[2-(propan-2-ylsulfanylmethyl)-4-propyl-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 287.45 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(propan-2-ylsulfanylmethyl)-4-propyl-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 82432135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).