3-[2-[(2-phenoxyacetyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid

C14H12N2O4S — CID 76907671

IUPAC3-[2-[(2-phenoxyacetyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnc(NC(=O)COc2ccccc2)s1
InChIInChI=1S/C14H12N2O4S/c17-12(9-20-10-4-2-1-3-5-10)16-14-15-8-11(21-14)6-7-13(18)19/h1-8H,9H2,(H,18,19)(H,15,16,17)
InChIKeyHEBAFHCYZPSSJC-UHFFFAOYSA-N
MW304.33 g/mol
LogP2.26
Rot. Bonds6

About 3-[2-[(2-phenoxyacetyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid

3-[2-[(2-phenoxyacetyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 76907671) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is 3-[2-[(2-phenoxyacetyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(2-phenoxyacetyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID76907671
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC Name3-[2-[(2-phenoxyacetyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnc(NC(=O)COc2ccccc2)s1
InChIInChI=1S/C14H12N2O4S/c17-12(9-20-10-4-2-1-3-5-10)16-14-15-8-11(21-14)6-7-13(18)19/h1-8H,9H2,(H,18,19)(H,15,16,17)
InChIKeyHEBAFHCYZPSSJC-UHFFFAOYSA-N
XLogP2.26
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.26
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

(E)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 112603830
(E)-3-[2-[[2-(2-methoxyethoxy)acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 114032024
3-[2-[[2-(2-methylphenyl)acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 76907831
3-[2-(3-methylsulfanylpropanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 77021775
N-(5-nitro-1,3-thiazol-2-yl)-2-(4-phenoxyphenoxy)acetamide
CID 127050758
3-[2-[(4-chlorobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 76907794
3-[2-[(4-cyanobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 76907763
3-[2-(cyclopentanecarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 54971231
2-phenoxy-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 872730
(E)-3-[2-(butylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 94230878
2-(4-bromophenoxy)-N-(5-bromo-1,3-thiazol-2-yl)acetamide
CID 35524705
3-(2-phenyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 69008565

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-phenoxyacetyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(2-phenoxyacetyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid (CID 76907671) is 3-[2-[(2-phenoxyacetyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(2-phenoxyacetyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(2-phenoxyacetyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid is O=C(O)C=Cc1cnc(NC(=O)COc2ccccc2)s1.
What is the InChIKey of 3-[2-[(2-phenoxyacetyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is HEBAFHCYZPSSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S/c17-12(9-20-10-4-2-1-3-5-10)16-14-15-8-11(21-14)6-7-13(18)19/h1-8H,9H2,(H,18,19)(H,15,16,17).
What are the key properties of 3-[2-[(2-phenoxyacetyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid?
3-[2-[(2-phenoxyacetyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 304.33 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-phenoxyacetyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 76907671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).