2-(2-methylprop-2-enylamino)-1,3-thiazole-5-carboxylic acid

C8H10N2O2S — CID 130569093

IUPAC2-(2-methylprop-2-enylamino)-1,3-thiazole-5-carboxylic acid
SMILESC=C(C)CNc1ncc(C(=O)O)s1
InChIInChI=1S/C8H10N2O2S/c1-5(2)3-9-8-10-4-6(13-8)7(11)12/h4H,1,3H2,2H3,(H,9,10)(H,11,12)
InChIKeyWXKNEBCOSQSDTB-UHFFFAOYSA-N
MW198.25 g/mol
LogP1.83
Rot. Bonds4

About 2-(2-methylprop-2-enylamino)-1,3-thiazole-5-carboxylic acid

2-(2-methylprop-2-enylamino)-1,3-thiazole-5-carboxylic acid (PubChem CID 130569093) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is 2-(2-methylprop-2-enylamino)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylprop-2-enylamino)-1,3-thiazole-5-carboxylic acid
PubChem CID130569093
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC Name2-(2-methylprop-2-enylamino)-1,3-thiazole-5-carboxylic acid
SMILESC=C(C)CNc1ncc(C(=O)O)s1
InChIInChI=1S/C8H10N2O2S/c1-5(2)3-9-8-10-4-6(13-8)7(11)12/h4H,1,3H2,2H3,(H,9,10)(H,11,12)
InChIKeyWXKNEBCOSQSDTB-UHFFFAOYSA-N
XLogP1.83
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(methylamino)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylic acid
CID 80571798
2-[(5-acetyl-1,3-thiazol-2-yl)amino]acetic acid;ethane
CID 143328357
2-(2-aminoethylamino)-1,3-thiazole-5-carboxylic acid
CID 130569064
2-(2,2-difluoroethylamino)-1,3-thiazole-5-carboxylic acid
CID 115409393
2-(octylamino)-1,3-thiazole-5-carboxylic acid
CID 115565235
2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-1,3-thiazole-5-carboxylic acid
CID 106280433
2-(3-phenylpropylamino)-1,3-thiazole-5-carboxylic acid
CID 80572360
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,3-thiazole-5-carboxylic acid
CID 87648198
2-(3-ethoxypropylamino)-1,3-thiazole-5-carboxylic acid
CID 80571694
2-(2H-tetrazol-5-ylmethylamino)-1,3-thiazole-5-carboxylic acid
CID 80571029
2-[(3-hydroxycyclobutyl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 130569074
2-[(6-methyl-2-pyridinyl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 80571425

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enylamino)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(2-methylprop-2-enylamino)-1,3-thiazole-5-carboxylic acid (CID 130569093) is 2-(2-methylprop-2-enylamino)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-methylprop-2-enylamino)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(2-methylprop-2-enylamino)-1,3-thiazole-5-carboxylic acid is C=C(C)CNc1ncc(C(=O)O)s1.
What is the InChIKey of 2-(2-methylprop-2-enylamino)-1,3-thiazole-5-carboxylic acid?
The InChIKey is WXKNEBCOSQSDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S/c1-5(2)3-9-8-10-4-6(13-8)7(11)12/h4H,1,3H2,2H3,(H,9,10)(H,11,12).
What are the key properties of 2-(2-methylprop-2-enylamino)-1,3-thiazole-5-carboxylic acid?
2-(2-methylprop-2-enylamino)-1,3-thiazole-5-carboxylic acid has a molecular weight of 198.25 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enylamino)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 130569093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).