2-(4-methyl-2-pentyl-1,3-thiazol-5-yl)acetic acid

C11H17NO2S — CID 82054967

IUPAC2-(4-methyl-2-pentyl-1,3-thiazol-5-yl)acetic acid
SMILESCCCCCc1nc(C)c(CC(=O)O)s1
InChIInChI=1S/C11H17NO2S/c1-3-4-5-6-10-12-8(2)9(15-10)7-11(13)14/h3-7H2,1-2H3,(H,13,14)
InChIKeyMWIFCSYGWPCOEI-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.81
Rot. Bonds6

About 2-(4-methyl-2-pentyl-1,3-thiazol-5-yl)acetic acid

2-(4-methyl-2-pentyl-1,3-thiazol-5-yl)acetic acid (PubChem CID 82054967) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 2-(4-methyl-2-pentyl-1,3-thiazol-5-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methyl-2-pentyl-1,3-thiazol-5-yl)acetic acid
PubChem CID82054967
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name2-(4-methyl-2-pentyl-1,3-thiazol-5-yl)acetic acid
SMILESCCCCCc1nc(C)c(CC(=O)O)s1
InChIInChI=1S/C11H17NO2S/c1-3-4-5-6-10-12-8(2)9(15-10)7-11(13)14/h3-7H2,1-2H3,(H,13,14)
InChIKeyMWIFCSYGWPCOEI-UHFFFAOYSA-N
XLogP2.81
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-pentyl-1,3-thiazol-5-yl)acetic acid?
The IUPAC name of 2-(4-methyl-2-pentyl-1,3-thiazol-5-yl)acetic acid (CID 82054967) is 2-(4-methyl-2-pentyl-1,3-thiazol-5-yl)acetic acid.
What is the SMILES notation for 2-(4-methyl-2-pentyl-1,3-thiazol-5-yl)acetic acid?
The canonical SMILES for 2-(4-methyl-2-pentyl-1,3-thiazol-5-yl)acetic acid is CCCCCc1nc(C)c(CC(=O)O)s1.
What is the InChIKey of 2-(4-methyl-2-pentyl-1,3-thiazol-5-yl)acetic acid?
The InChIKey is MWIFCSYGWPCOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-3-4-5-6-10-12-8(2)9(15-10)7-11(13)14/h3-7H2,1-2H3,(H,13,14).
What are the key properties of 2-(4-methyl-2-pentyl-1,3-thiazol-5-yl)acetic acid?
2-(4-methyl-2-pentyl-1,3-thiazol-5-yl)acetic acid has a molecular weight of 227.33 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-pentyl-1,3-thiazol-5-yl)acetic acid is sourced from PubChem (CID 82054967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).