(E)-3-(4-cyclopentyl-1,3-thiazol-2-yl)prop-2-enoic acid

C11H13NO2S — CID 116868057

IUPAC(E)-3-(4-cyclopentyl-1,3-thiazol-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1nc(C2CCCC2)cs1
InChIInChI=1S/C11H13NO2S/c13-11(14)6-5-10-12-9(7-15-10)8-3-1-2-4-8/h5-8H,1-4H2,(H,13,14)/b6-5+
InChIKeyHLOBYFTZVYVNEH-AATRIKPKSA-N
MW223.30 g/mol
LogP2.90
Rot. Bonds3

About (E)-3-(4-cyclopentyl-1,3-thiazol-2-yl)prop-2-enoic acid

(E)-3-(4-cyclopentyl-1,3-thiazol-2-yl)prop-2-enoic acid (PubChem CID 116868057) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is (E)-3-(4-cyclopentyl-1,3-thiazol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-cyclopentyl-1,3-thiazol-2-yl)prop-2-enoic acid
PubChem CID116868057
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name(E)-3-(4-cyclopentyl-1,3-thiazol-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1nc(C2CCCC2)cs1
InChIInChI=1S/C11H13NO2S/c13-11(14)6-5-10-12-9(7-15-10)8-3-1-2-4-8/h5-8H,1-4H2,(H,13,14)/b6-5+
InChIKeyHLOBYFTZVYVNEH-AATRIKPKSA-N
XLogP2.90
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E)-3-(4-cyclopentyl-1,3-thiazol-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-cyclopentyl-1,3-thiazol-2-yl)prop-2-enoic acid (CID 116868057) is (E)-3-(4-cyclopentyl-1,3-thiazol-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-cyclopentyl-1,3-thiazol-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-cyclopentyl-1,3-thiazol-2-yl)prop-2-enoic acid is O=C(O)/C=C/c1nc(C2CCCC2)cs1.
What is the InChIKey of (E)-3-(4-cyclopentyl-1,3-thiazol-2-yl)prop-2-enoic acid?
The InChIKey is HLOBYFTZVYVNEH-AATRIKPKSA-N. The full InChI is InChI=1S/C11H13NO2S/c13-11(14)6-5-10-12-9(7-15-10)8-3-1-2-4-8/h5-8H,1-4H2,(H,13,14)/b6-5+.
What are the key properties of (E)-3-(4-cyclopentyl-1,3-thiazol-2-yl)prop-2-enoic acid?
(E)-3-(4-cyclopentyl-1,3-thiazol-2-yl)prop-2-enoic acid has a molecular weight of 223.30 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-cyclopentyl-1,3-thiazol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 116868057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).