2-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid

C13H11N3O3S — CID 43170592

IUPAC2-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)/C=C/c2cccnc2)n1
InChIInChI=1S/C13H11N3O3S/c17-11(4-3-9-2-1-5-14-7-9)16-13-15-10(8-20-13)6-12(18)19/h1-5,7-8H,6H2,(H,18,19)(H,15,16,17)/b4-3+
InChIKeyVWJUPEOHTOJSHX-ONEGZZNKSA-N
MW289.32 g/mol
LogP1.82
Rot. Bonds5

About 2-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 43170592) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is 2-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID43170592
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Name2-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)/C=C/c2cccnc2)n1
InChIInChI=1S/C13H11N3O3S/c17-11(4-3-9-2-1-5-14-7-9)16-13-15-10(8-20-13)6-12(18)19/h1-5,7-8H,6H2,(H,18,19)(H,15,16,17)/b4-3+
InChIKeyVWJUPEOHTOJSHX-ONEGZZNKSA-N
XLogP1.82
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 43354576
2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 45387882
2-[2-[(2-pyridin-3-ylacetyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 62688977
(E)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 16820246
(E)-N-[4-[2-(2-methylpropylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 41229516
2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 43242170
(E)-N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 41229719
(E)-N-[4-[2-(2-methoxyethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 41229532
(E)-N-[4-[2-oxo-2-(3-phenylpropylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 41229665
2-[2-(pyridin-3-ylsulfonylamino)-1,3-thiazol-4-yl]acetic acid
CID 24701768
(E)-N-[4-[(2-amino-2-oxoethyl)sulfanylmethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 16820654
N-[4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 71962236

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 43170592) is 2-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(NC(=O)/C=C/c2cccnc2)n1.
What is the InChIKey of 2-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is VWJUPEOHTOJSHX-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H11N3O3S/c17-11(4-3-9-2-1-5-14-7-9)16-13-15-10(8-20-13)6-12(18)19/h1-5,7-8H,6H2,(H,18,19)(H,15,16,17)/b4-3+.
What are the key properties of 2-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 289.32 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 43170592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).