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

C11H13NO3S — CID 116868059

IUPAC(E)-3-[4-(oxan-4-yl)-1,3-thiazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nc(C2CCOCC2)cs1
InChIInChI=1S/C11H13NO3S/c13-11(14)2-1-10-12-9(7-16-10)8-3-5-15-6-4-8/h1-2,7-8H,3-6H2,(H,13,14)/b2-1+
InChIKeyXSMIMFWBAVGTPM-OWOJBTEDSA-N
MW239.30 g/mol
LogP2.13
Rot. Bonds3

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

(E)-3-[4-(oxan-4-yl)-1,3-thiazol-2-yl]prop-2-enoic acid (PubChem CID 116868059) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is (E)-3-[4-(oxan-4-yl)-1,3-thiazol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(oxan-4-yl)-1,3-thiazol-2-yl]prop-2-enoic acid
PubChem CID116868059
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name(E)-3-[4-(oxan-4-yl)-1,3-thiazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nc(C2CCOCC2)cs1
InChIInChI=1S/C11H13NO3S/c13-11(14)2-1-10-12-9(7-16-10)8-3-5-15-6-4-8/h1-2,7-8H,3-6H2,(H,13,14)/b2-1+
InChIKeyXSMIMFWBAVGTPM-OWOJBTEDSA-N
XLogP2.13
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
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 (E)-3-[4-(oxan-4-yl)-1,3-thiazol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(oxan-4-yl)-1,3-thiazol-2-yl]prop-2-enoic acid (CID 116868059) is (E)-3-[4-(oxan-4-yl)-1,3-thiazol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(oxan-4-yl)-1,3-thiazol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(oxan-4-yl)-1,3-thiazol-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1nc(C2CCOCC2)cs1.
What is the InChIKey of (E)-3-[4-(oxan-4-yl)-1,3-thiazol-2-yl]prop-2-enoic acid?
The InChIKey is XSMIMFWBAVGTPM-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H13NO3S/c13-11(14)2-1-10-12-9(7-16-10)8-3-5-15-6-4-8/h1-2,7-8H,3-6H2,(H,13,14)/b2-1+.
What are the key properties of (E)-3-[4-(oxan-4-yl)-1,3-thiazol-2-yl]prop-2-enoic acid?
(E)-3-[4-(oxan-4-yl)-1,3-thiazol-2-yl]prop-2-enoic acid has a molecular weight of 239.30 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(oxan-4-yl)-1,3-thiazol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 116868059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).