4-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanoic acid

C13H19NO3S — CID 116885464

IUPAC4-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanoic acid
SMILESCc1nc(C2CCOCC2)sc1CCCC(=O)O
InChIInChI=1S/C13H19NO3S/c1-9-11(3-2-4-12(15)16)18-13(14-9)10-5-7-17-8-6-10/h10H,2-8H2,1H3,(H,15,16)
InChIKeyLLHAMSJWILABLK-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.75
Rot. Bonds5

About 4-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanoic acid

4-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanoic acid (PubChem CID 116885464) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanoic acid
PubChem CID116885464
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name4-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanoic acid
SMILESCc1nc(C2CCOCC2)sc1CCCC(=O)O
InChIInChI=1S/C13H19NO3S/c1-9-11(3-2-4-12(15)16)18-13(14-9)10-5-7-17-8-6-10/h10H,2-8H2,1H3,(H,15,16)
InChIKeyLLHAMSJWILABLK-UHFFFAOYSA-N
XLogP2.75
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanoic acid?
The IUPAC name of 4-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanoic acid (CID 116885464) is 4-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanoic acid.
What is the SMILES notation for 4-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanoic acid?
The canonical SMILES for 4-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanoic acid is Cc1nc(C2CCOCC2)sc1CCCC(=O)O.
What is the InChIKey of 4-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanoic acid?
The InChIKey is LLHAMSJWILABLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-9-11(3-2-4-12(15)16)18-13(14-9)10-5-7-17-8-6-10/h10H,2-8H2,1H3,(H,15,16).
What are the key properties of 4-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanoic acid?
4-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanoic acid has a molecular weight of 269.37 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanoic acid is sourced from PubChem (CID 116885464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).