2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanedioic acid

C11H15NO4S — CID 116868102

IUPAC2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanedioic acid
SMILESCC(C)(C)c1csc(CC(C(=O)O)C(=O)O)n1
InChIInChI=1S/C11H15NO4S/c1-11(2,3)7-5-17-8(12-7)4-6(9(13)14)10(15)16/h5-6H,4H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyUIPDBVGPXOFDAM-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.77
Rot. Bonds4

About 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanedioic acid

2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanedioic acid (PubChem CID 116868102) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanedioic acid
PubChem CID116868102
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanedioic acid
SMILESCC(C)(C)c1csc(CC(C(=O)O)C(=O)O)n1
InChIInChI=1S/C11H15NO4S/c1-11(2,3)7-5-17-8(12-7)4-6(9(13)14)10(15)16/h5-6H,4H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyUIPDBVGPXOFDAM-UHFFFAOYSA-N
XLogP1.77
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(4-tert-butyl-1,3-thiazol-2-yl)-2-hydroxypropanoic acid
CID 79819859
2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]butanoic acid
CID 79817832
3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-hydroxypentan-2-one
CID 103344022
1-(4-tert-butyl-1,3-thiazol-2-yl)pentane-2,3-diol
CID 103454424
methyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylbutanoate
CID 79816963
3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one
CID 116551747
1-(4-tert-butyl-1,3-thiazol-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine
CID 103312170
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-ethylpentan-2-one
CID 115786943
2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfanyl]-2-methylpropanoic acid
CID 81223515
1-(4-tert-butyl-1,3-thiazol-2-yl)-4,4-dimethylpentan-2-one
CID 79820417
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-methoxypropan-2-amine
CID 79820516
5-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylpentan-2-amine
CID 79817319

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanedioic acid?
The IUPAC name of 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanedioic acid (CID 116868102) is 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanedioic acid.
What is the SMILES notation for 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanedioic acid?
The canonical SMILES for 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanedioic acid is CC(C)(C)c1csc(CC(C(=O)O)C(=O)O)n1.
What is the InChIKey of 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanedioic acid?
The InChIKey is UIPDBVGPXOFDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-11(2,3)7-5-17-8(12-7)4-6(9(13)14)10(15)16/h5-6H,4H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanedioic acid?
2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanedioic acid has a molecular weight of 257.31 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanedioic acid is sourced from PubChem (CID 116868102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).