(E)-3-[5-(1,3-thiazol-5-ylmethoxy)-2-pyridinyl]prop-2-enoic acid

C12H10N2O3S — CID 112641188

IUPAC(E)-3-[5-(1,3-thiazol-5-ylmethoxy)-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OCc2cncs2)cn1
InChIInChI=1S/C12H10N2O3S/c15-12(16)4-2-9-1-3-10(5-14-9)17-7-11-6-13-8-18-11/h1-6,8H,7H2,(H,15,16)/b4-2+
InChIKeyTYLGWIPQZHVQMM-DUXPYHPUSA-N
MW262.29 g/mol
LogP2.21
Rot. Bonds5

About (E)-3-[5-(1,3-thiazol-5-ylmethoxy)-2-pyridinyl]prop-2-enoic acid

(E)-3-[5-(1,3-thiazol-5-ylmethoxy)-2-pyridinyl]prop-2-enoic acid (PubChem CID 112641188) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is (E)-3-[5-(1,3-thiazol-5-ylmethoxy)-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(1,3-thiazol-5-ylmethoxy)-2-pyridinyl]prop-2-enoic acid
PubChem CID112641188
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC Name(E)-3-[5-(1,3-thiazol-5-ylmethoxy)-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OCc2cncs2)cn1
InChIInChI=1S/C12H10N2O3S/c15-12(16)4-2-9-1-3-10(5-14-9)17-7-11-6-13-8-18-11/h1-6,8H,7H2,(H,15,16)/b4-2+
InChIKeyTYLGWIPQZHVQMM-DUXPYHPUSA-N
XLogP2.21
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 52.21
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-[5-(1,3-thiazol-5-ylmethoxy)-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(1,3-thiazol-5-ylmethoxy)-2-pyridinyl]prop-2-enoic acid (CID 112641188) is (E)-3-[5-(1,3-thiazol-5-ylmethoxy)-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(1,3-thiazol-5-ylmethoxy)-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(1,3-thiazol-5-ylmethoxy)-2-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(OCc2cncs2)cn1.
What is the InChIKey of (E)-3-[5-(1,3-thiazol-5-ylmethoxy)-2-pyridinyl]prop-2-enoic acid?
The InChIKey is TYLGWIPQZHVQMM-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H10N2O3S/c15-12(16)4-2-9-1-3-10(5-14-9)17-7-11-6-13-8-18-11/h1-6,8H,7H2,(H,15,16)/b4-2+.
What are the key properties of (E)-3-[5-(1,3-thiazol-5-ylmethoxy)-2-pyridinyl]prop-2-enoic acid?
(E)-3-[5-(1,3-thiazol-5-ylmethoxy)-2-pyridinyl]prop-2-enoic acid has a molecular weight of 262.29 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(1,3-thiazol-5-ylmethoxy)-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 112641188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).