2-[(2-methylpropan-2-yl)oxy]-2-(1,3-thiazol-4-yl)pent-4-ynoic acid

C12H15NO3S — CID 153301034

IUPAC2-[(2-methylpropan-2-yl)oxy]-2-(1,3-thiazol-4-yl)pent-4-ynoic acid
SMILESC#CCC(OC(C)(C)C)(C(=O)O)c1cscn1
InChIInChI=1S/C12H15NO3S/c1-5-6-12(10(14)15,16-11(2,3)4)9-7-17-8-13-9/h1,7-8H,6H2,2-4H3,(H,14,15)
InChIKeyLBSXROABYUHPAJ-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.26
Rot. Bonds4

About 2-[(2-methylpropan-2-yl)oxy]-2-(1,3-thiazol-4-yl)pent-4-ynoic acid

2-[(2-methylpropan-2-yl)oxy]-2-(1,3-thiazol-4-yl)pent-4-ynoic acid (PubChem CID 153301034) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]-2-(1,3-thiazol-4-yl)pent-4-ynoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]-2-(1,3-thiazol-4-yl)pent-4-ynoic acid
PubChem CID153301034
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name2-[(2-methylpropan-2-yl)oxy]-2-(1,3-thiazol-4-yl)pent-4-ynoic acid
SMILESC#CCC(OC(C)(C)C)(C(=O)O)c1cscn1
InChIInChI=1S/C12H15NO3S/c1-5-6-12(10(14)15,16-11(2,3)4)9-7-17-8-13-9/h1,7-8H,6H2,2-4H3,(H,14,15)
InChIKeyLBSXROABYUHPAJ-UHFFFAOYSA-N
XLogP2.26
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-2-(1,3-thiazol-4-yl)pent-4-ynoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-2-(1,3-thiazol-4-yl)pent-4-ynoic acid (CID 153301034) is 2-[(2-methylpropan-2-yl)oxy]-2-(1,3-thiazol-4-yl)pent-4-ynoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]-2-(1,3-thiazol-4-yl)pent-4-ynoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]-2-(1,3-thiazol-4-yl)pent-4-ynoic acid is C#CCC(OC(C)(C)C)(C(=O)O)c1cscn1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]-2-(1,3-thiazol-4-yl)pent-4-ynoic acid?
The InChIKey is LBSXROABYUHPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-5-6-12(10(14)15,16-11(2,3)4)9-7-17-8-13-9/h1,7-8H,6H2,2-4H3,(H,14,15).
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]-2-(1,3-thiazol-4-yl)pent-4-ynoic acid?
2-[(2-methylpropan-2-yl)oxy]-2-(1,3-thiazol-4-yl)pent-4-ynoic acid has a molecular weight of 253.32 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]-2-(1,3-thiazol-4-yl)pent-4-ynoic acid is sourced from PubChem (CID 153301034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).