2-[(2S)-7-methylocta-3,5-dien-2-yl]-1,3-thiazole-4-carboxylic acid

C13H17NO2S — CID 156580373

IUPAC2-[(2S)-7-methylocta-3,5-dien-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)C=CC=C[C@H](C)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H17NO2S/c1-9(2)6-4-5-7-10(3)12-14-11(8-17-12)13(15)16/h4-10H,1-3H3,(H,15,16)/t10-/m0/s1
InChIKeyMZDDJMJPPQGIRI-JTQLQIEISA-N
MW251.35 g/mol
LogP3.71
Rot. Bonds5

About 2-[(2S)-7-methylocta-3,5-dien-2-yl]-1,3-thiazole-4-carboxylic acid

2-[(2S)-7-methylocta-3,5-dien-2-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 156580373) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-[(2S)-7-methylocta-3,5-dien-2-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2S)-7-methylocta-3,5-dien-2-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID156580373
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name2-[(2S)-7-methylocta-3,5-dien-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)C=CC=C[C@H](C)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H17NO2S/c1-9(2)6-4-5-7-10(3)12-14-11(8-17-12)13(15)16/h4-10H,1-3H3,(H,15,16)/t10-/m0/s1
InChIKeyMZDDJMJPPQGIRI-JTQLQIEISA-N
XLogP3.71
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-7-methylocta-3,5-dien-2-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(2S)-7-methylocta-3,5-dien-2-yl]-1,3-thiazole-4-carboxylic acid (CID 156580373) is 2-[(2S)-7-methylocta-3,5-dien-2-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2S)-7-methylocta-3,5-dien-2-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(2S)-7-methylocta-3,5-dien-2-yl]-1,3-thiazole-4-carboxylic acid is CC(C)C=CC=C[C@H](C)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[(2S)-7-methylocta-3,5-dien-2-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is MZDDJMJPPQGIRI-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17NO2S/c1-9(2)6-4-5-7-10(3)12-14-11(8-17-12)13(15)16/h4-10H,1-3H3,(H,15,16)/t10-/m0/s1.
What are the key properties of 2-[(2S)-7-methylocta-3,5-dien-2-yl]-1,3-thiazole-4-carboxylic acid?
2-[(2S)-7-methylocta-3,5-dien-2-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 251.35 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-7-methylocta-3,5-dien-2-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 156580373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).