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

C11H14N2O4S — CID 54971184

IUPAC3-[2-(2-methylpropoxycarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCC(C)COC(=O)Nc1ncc(C=CC(=O)O)s1
InChIInChI=1S/C11H14N2O4S/c1-7(2)6-17-11(16)13-10-12-5-8(18-10)3-4-9(14)15/h3-5,7H,6H2,1-2H3,(H,14,15)(H,12,13,16)
InChIKeyPHEAXNRTUJZAAF-UHFFFAOYSA-N
MW270.31 g/mol
LogP2.45
Rot. Bonds5

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

3-[2-(2-methylpropoxycarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 54971184) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 3-[2-(2-methylpropoxycarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(2-methylpropoxycarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID54971184
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name3-[2-(2-methylpropoxycarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCC(C)COC(=O)Nc1ncc(C=CC(=O)O)s1
InChIInChI=1S/C11H14N2O4S/c1-7(2)6-17-11(16)13-10-12-5-8(18-10)3-4-9(14)15/h3-5,7H,6H2,1-2H3,(H,14,15)(H,12,13,16)
InChIKeyPHEAXNRTUJZAAF-UHFFFAOYSA-N
XLogP2.45
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-methylpropoxycarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-(2-methylpropoxycarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid (CID 54971184) is 3-[2-(2-methylpropoxycarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(2-methylpropoxycarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(2-methylpropoxycarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid is CC(C)COC(=O)Nc1ncc(C=CC(=O)O)s1.
What is the InChIKey of 3-[2-(2-methylpropoxycarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is PHEAXNRTUJZAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-7(2)6-17-11(16)13-10-12-5-8(18-10)3-4-9(14)15/h3-5,7H,6H2,1-2H3,(H,14,15)(H,12,13,16).
What are the key properties of 3-[2-(2-methylpropoxycarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
3-[2-(2-methylpropoxycarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 270.31 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylpropoxycarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 54971184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).