(E)-3-(4-tert-butyl-2-morpholin-4-yl-1,3-thiazol-5-yl)prop-2-enoic acid

C14H20N2O3S — CID 82439737

IUPAC(E)-3-(4-tert-butyl-2-morpholin-4-yl-1,3-thiazol-5-yl)prop-2-enoic acid
SMILESCC(C)(C)c1nc(N2CCOCC2)sc1/C=C/C(=O)O
InChIInChI=1S/C14H20N2O3S/c1-14(2,3)12-10(4-5-11(17)18)20-13(15-12)16-6-8-19-9-7-16/h4-5H,6-9H2,1-3H3,(H,17,18)/b5-4+
InChIKeyPAMNMXWYDGVKTL-SNAWJCMRSA-N
MW296.39 g/mol
LogP2.38
Rot. Bonds3

About (E)-3-(4-tert-butyl-2-morpholin-4-yl-1,3-thiazol-5-yl)prop-2-enoic acid

(E)-3-(4-tert-butyl-2-morpholin-4-yl-1,3-thiazol-5-yl)prop-2-enoic acid (PubChem CID 82439737) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is (E)-3-(4-tert-butyl-2-morpholin-4-yl-1,3-thiazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-tert-butyl-2-morpholin-4-yl-1,3-thiazol-5-yl)prop-2-enoic acid
PubChem CID82439737
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name(E)-3-(4-tert-butyl-2-morpholin-4-yl-1,3-thiazol-5-yl)prop-2-enoic acid
SMILESCC(C)(C)c1nc(N2CCOCC2)sc1/C=C/C(=O)O
InChIInChI=1S/C14H20N2O3S/c1-14(2,3)12-10(4-5-11(17)18)20-13(15-12)16-6-8-19-9-7-16/h4-5H,6-9H2,1-3H3,(H,17,18)/b5-4+
InChIKeyPAMNMXWYDGVKTL-SNAWJCMRSA-N
XLogP2.38
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.38
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-(4-tert-butyl-2-morpholin-4-yl-1,3-thiazol-5-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-tert-butyl-2-morpholin-4-yl-1,3-thiazol-5-yl)prop-2-enoic acid (CID 82439737) is (E)-3-(4-tert-butyl-2-morpholin-4-yl-1,3-thiazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-tert-butyl-2-morpholin-4-yl-1,3-thiazol-5-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-tert-butyl-2-morpholin-4-yl-1,3-thiazol-5-yl)prop-2-enoic acid is CC(C)(C)c1nc(N2CCOCC2)sc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(4-tert-butyl-2-morpholin-4-yl-1,3-thiazol-5-yl)prop-2-enoic acid?
The InChIKey is PAMNMXWYDGVKTL-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-14(2,3)12-10(4-5-11(17)18)20-13(15-12)16-6-8-19-9-7-16/h4-5H,6-9H2,1-3H3,(H,17,18)/b5-4+.
What are the key properties of (E)-3-(4-tert-butyl-2-morpholin-4-yl-1,3-thiazol-5-yl)prop-2-enoic acid?
(E)-3-(4-tert-butyl-2-morpholin-4-yl-1,3-thiazol-5-yl)prop-2-enoic acid has a molecular weight of 296.39 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butyl-2-morpholin-4-yl-1,3-thiazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 82439737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).