(E)-3-[2-(morpholin-4-ylmethyl)-1,3-thiazol-5-yl]prop-2-enoic acid

C11H14N2O3S — CID 82424816

IUPAC(E)-3-[2-(morpholin-4-ylmethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(CN2CCOCC2)s1
InChIInChI=1S/C11H14N2O3S/c14-11(15)2-1-9-7-12-10(17-9)8-13-3-5-16-6-4-13/h1-2,7H,3-6,8H2,(H,14,15)/b2-1+
InChIKeyMNPMIANTFQHLGQ-OWOJBTEDSA-N
MW254.31 g/mol
LogP1.07
Rot. Bonds4

About (E)-3-[2-(morpholin-4-ylmethyl)-1,3-thiazol-5-yl]prop-2-enoic acid

(E)-3-[2-(morpholin-4-ylmethyl)-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 82424816) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is (E)-3-[2-(morpholin-4-ylmethyl)-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(morpholin-4-ylmethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID82424816
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name(E)-3-[2-(morpholin-4-ylmethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(CN2CCOCC2)s1
InChIInChI=1S/C11H14N2O3S/c14-11(15)2-1-9-7-12-10(17-9)8-13-3-5-16-6-4-13/h1-2,7H,3-6,8H2,(H,14,15)/b2-1+
InChIKeyMNPMIANTFQHLGQ-OWOJBTEDSA-N
XLogP1.07
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.07
H-Bond Donors ≤ 51
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 (E)-3-[2-(morpholin-4-ylmethyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(morpholin-4-ylmethyl)-1,3-thiazol-5-yl]prop-2-enoic acid (CID 82424816) is (E)-3-[2-(morpholin-4-ylmethyl)-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(morpholin-4-ylmethyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(morpholin-4-ylmethyl)-1,3-thiazol-5-yl]prop-2-enoic acid is O=C(O)/C=C/c1cnc(CN2CCOCC2)s1.
What is the InChIKey of (E)-3-[2-(morpholin-4-ylmethyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is MNPMIANTFQHLGQ-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H14N2O3S/c14-11(15)2-1-9-7-12-10(17-9)8-13-3-5-16-6-4-13/h1-2,7H,3-6,8H2,(H,14,15)/b2-1+.
What are the key properties of (E)-3-[2-(morpholin-4-ylmethyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[2-(morpholin-4-ylmethyl)-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 254.31 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(morpholin-4-ylmethyl)-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82424816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).