2-[2-(2-methylprop-2-enyl)-1,3-thiazol-4-yl]acetic acid

C9H11NO2S — CID 82054960

IUPAC2-[2-(2-methylprop-2-enyl)-1,3-thiazol-4-yl]acetic acid
SMILESC=C(C)Cc1nc(CC(=O)O)cs1
InChIInChI=1S/C9H11NO2S/c1-6(2)3-8-10-7(5-13-8)4-9(11)12/h5H,1,3-4H2,2H3,(H,11,12)
InChIKeyIQIGMJPTNWBUNJ-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.89
Rot. Bonds4

About 2-[2-(2-methylprop-2-enyl)-1,3-thiazol-4-yl]acetic acid

2-[2-(2-methylprop-2-enyl)-1,3-thiazol-4-yl]acetic acid (PubChem CID 82054960) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 2-[2-(2-methylprop-2-enyl)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-methylprop-2-enyl)-1,3-thiazol-4-yl]acetic acid
PubChem CID82054960
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name2-[2-(2-methylprop-2-enyl)-1,3-thiazol-4-yl]acetic acid
SMILESC=C(C)Cc1nc(CC(=O)O)cs1
InChIInChI=1S/C9H11NO2S/c1-6(2)3-8-10-7(5-13-8)4-9(11)12/h5H,1,3-4H2,2H3,(H,11,12)
InChIKeyIQIGMJPTNWBUNJ-UHFFFAOYSA-N
XLogP1.89
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]acetic acid
CID 63892978
2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetic acid
CID 59238394
2-[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid
CID 9148295
2-[2-(propylsulfanylmethyl)-1,3-thiazol-4-yl]acetic acid
CID 65129995
2-[2-[2-(ethylamino)ethyl]-1,3-thiazol-4-yl]acetic acid
CID 94256908
2-[2-[2-(propan-2-ylamino)ethyl]-1,3-thiazol-4-yl]acetic acid
CID 94260388
2-[2-(2-methylprop-1-enyl)-1,3-thiazol-4-yl]acetic acid
CID 82670514
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-4-yl]acetic acid
CID 66917505
2-[2-[(4-methylpyridin-1-ium-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid chloride
CID 82032178
2-[2-[(2-methylimidazol-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid
CID 84818107
CID 131842856
CID 131842856
2-(2-amino-1,3-thiazol-4-yl)acetic acid;hydrochloride
CID 13017673

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylprop-2-enyl)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(2-methylprop-2-enyl)-1,3-thiazol-4-yl]acetic acid (CID 82054960) is 2-[2-(2-methylprop-2-enyl)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-methylprop-2-enyl)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(2-methylprop-2-enyl)-1,3-thiazol-4-yl]acetic acid is C=C(C)Cc1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-(2-methylprop-2-enyl)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is IQIGMJPTNWBUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-6(2)3-8-10-7(5-13-8)4-9(11)12/h5H,1,3-4H2,2H3,(H,11,12).
What are the key properties of 2-[2-(2-methylprop-2-enyl)-1,3-thiazol-4-yl]acetic acid?
2-[2-(2-methylprop-2-enyl)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 197.26 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylprop-2-enyl)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 82054960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).