[2-[(2-ethylcyclopropanecarbonyl)amino]-1,3-thiazol-5-yl]boronic acid

C9H13BN2O3S — CID 164656536

IUPAC[2-[(2-ethylcyclopropanecarbonyl)amino]-1,3-thiazol-5-yl]boronic acid
SMILESCCC1CC1C(=O)Nc1ncc(B(O)O)s1
InChIInChI=1S/C9H13BN2O3S/c1-2-5-3-6(5)8(13)12-9-11-4-7(16-9)10(14)15/h4-6,14-15H,2-3H2,1H3,(H,11,12,13)
InChIKeyKDXFUTJESMRJDI-UHFFFAOYSA-N
MW240.09 g/mol
LogP-0.19
Rot. Bonds4

About [2-[(2-ethylcyclopropanecarbonyl)amino]-1,3-thiazol-5-yl]boronic acid

[2-[(2-ethylcyclopropanecarbonyl)amino]-1,3-thiazol-5-yl]boronic acid (PubChem CID 164656536) has the molecular formula C9H13BN2O3S and a molecular weight of 240.09 g/mol. Its IUPAC name is [2-[(2-ethylcyclopropanecarbonyl)amino]-1,3-thiazol-5-yl]boronic acid.

Molecular Properties

Compound Name[2-[(2-ethylcyclopropanecarbonyl)amino]-1,3-thiazol-5-yl]boronic acid
PubChem CID164656536
Molecular FormulaC9H13BN2O3S
Molecular Weight240.09 g/mol
Exact Mass240.07
IUPAC Name[2-[(2-ethylcyclopropanecarbonyl)amino]-1,3-thiazol-5-yl]boronic acid
SMILESCCC1CC1C(=O)Nc1ncc(B(O)O)s1
InChIInChI=1S/C9H13BN2O3S/c1-2-5-3-6(5)8(13)12-9-11-4-7(16-9)10(14)15/h4-6,14-15H,2-3H2,1H3,(H,11,12,13)
InChIKeyKDXFUTJESMRJDI-UHFFFAOYSA-N
XLogP-0.19
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.09
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-ethylcyclopropanecarbonyl)amino]-1,3-thiazol-5-yl]boronic acid?
The IUPAC name of [2-[(2-ethylcyclopropanecarbonyl)amino]-1,3-thiazol-5-yl]boronic acid (CID 164656536) is [2-[(2-ethylcyclopropanecarbonyl)amino]-1,3-thiazol-5-yl]boronic acid.
What is the SMILES notation for [2-[(2-ethylcyclopropanecarbonyl)amino]-1,3-thiazol-5-yl]boronic acid?
The canonical SMILES for [2-[(2-ethylcyclopropanecarbonyl)amino]-1,3-thiazol-5-yl]boronic acid is CCC1CC1C(=O)Nc1ncc(B(O)O)s1.
What is the InChIKey of [2-[(2-ethylcyclopropanecarbonyl)amino]-1,3-thiazol-5-yl]boronic acid?
The InChIKey is KDXFUTJESMRJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BN2O3S/c1-2-5-3-6(5)8(13)12-9-11-4-7(16-9)10(14)15/h4-6,14-15H,2-3H2,1H3,(H,11,12,13).
What are the key properties of [2-[(2-ethylcyclopropanecarbonyl)amino]-1,3-thiazol-5-yl]boronic acid?
[2-[(2-ethylcyclopropanecarbonyl)amino]-1,3-thiazol-5-yl]boronic acid has a molecular weight of 240.09 g/mol, XLogP of -0.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-ethylcyclopropanecarbonyl)amino]-1,3-thiazol-5-yl]boronic acid is sourced from PubChem (CID 164656536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).