3-[2-(tert-butylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid

C11H15N3O3S — CID 54971233

IUPAC3-[2-(tert-butylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCC(C)(C)NC(=O)Nc1ncc(C=CC(=O)O)s1
InChIInChI=1S/C11H15N3O3S/c1-11(2,3)14-9(17)13-10-12-6-7(18-10)4-5-8(15)16/h4-6H,1-3H3,(H,15,16)(H2,12,13,14,17)
InChIKeyMLHTWRKBLQDBHG-UHFFFAOYSA-N
MW269.33 g/mol
LogP2.16
Rot. Bonds3

About 3-[2-(tert-butylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid

3-[2-(tert-butylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 54971233) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is 3-[2-(tert-butylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(tert-butylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID54971233
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name3-[2-(tert-butylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCC(C)(C)NC(=O)Nc1ncc(C=CC(=O)O)s1
InChIInChI=1S/C11H15N3O3S/c1-11(2,3)14-9(17)13-10-12-6-7(18-10)4-5-8(15)16/h4-6H,1-3H3,(H,15,16)(H2,12,13,14,17)
InChIKeyMLHTWRKBLQDBHG-UHFFFAOYSA-N
XLogP2.16
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(tert-butylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-(tert-butylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid (CID 54971233) is 3-[2-(tert-butylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(tert-butylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(tert-butylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid is CC(C)(C)NC(=O)Nc1ncc(C=CC(=O)O)s1.
What is the InChIKey of 3-[2-(tert-butylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is MLHTWRKBLQDBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-11(2,3)14-9(17)13-10-12-6-7(18-10)4-5-8(15)16/h4-6H,1-3H3,(H,15,16)(H2,12,13,14,17).
What are the key properties of 3-[2-(tert-butylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
3-[2-(tert-butylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 269.33 g/mol, XLogP of 2.16, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(tert-butylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 54971233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).