(2S)-2-[3-[(E)-2-(5-methoxycarbonyl-1,3-thiazol-2-yl)ethenyl]phenoxy]propanoic acid

C16H15NO5S — CID 95156840

IUPAC(2S)-2-[3-[(E)-2-(5-methoxycarbonyl-1,3-thiazol-2-yl)ethenyl]phenoxy]propanoic acid
SMILESCOC(=O)c1cnc(/C=C/c2cccc(O[C@@H](C)C(=O)O)c2)s1
InChIInChI=1S/C16H15NO5S/c1-10(15(18)19)22-12-5-3-4-11(8-12)6-7-14-17-9-13(23-14)16(20)21-2/h3-10H,1-2H3,(H,18,19)/b7-6+/t10-/m0/s1
InChIKeyYLAXXKKIOHOQRM-FGEFZZPRSA-N
MW333.37 g/mol
LogP2.95
Rot. Bonds6

About (2S)-2-[3-[(E)-2-(5-methoxycarbonyl-1,3-thiazol-2-yl)ethenyl]phenoxy]propanoic acid

(2S)-2-[3-[(E)-2-(5-methoxycarbonyl-1,3-thiazol-2-yl)ethenyl]phenoxy]propanoic acid (PubChem CID 95156840) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is (2S)-2-[3-[(E)-2-(5-methoxycarbonyl-1,3-thiazol-2-yl)ethenyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[(E)-2-(5-methoxycarbonyl-1,3-thiazol-2-yl)ethenyl]phenoxy]propanoic acid
PubChem CID95156840
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Name(2S)-2-[3-[(E)-2-(5-methoxycarbonyl-1,3-thiazol-2-yl)ethenyl]phenoxy]propanoic acid
SMILESCOC(=O)c1cnc(/C=C/c2cccc(O[C@@H](C)C(=O)O)c2)s1
InChIInChI=1S/C16H15NO5S/c1-10(15(18)19)22-12-5-3-4-11(8-12)6-7-14-17-9-13(23-14)16(20)21-2/h3-10H,1-2H3,(H,18,19)/b7-6+/t10-/m0/s1
InChIKeyYLAXXKKIOHOQRM-FGEFZZPRSA-N
XLogP2.95
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[3-[(E)-2-(5-methoxycarbonyl-1,3-thiazol-2-yl)ethenyl]phenoxy]propanoic acid with MolForge

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Related Compounds

(2R)-2-[3-[(Z)-2-[5-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]propanoic acid
CID 97464267
2-[3-(2-carboxyethenyl)phenoxy]propanoic acid
CID 76914386
3-[3-[(Z)-2-[5-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]propanoic acid
CID 97464268
(2R)-2-(3-formylphenoxy)propanoic acid
CID 907308
methyl 2-[(E)-2-(4-cyano-3-methoxyphenyl)ethenyl]-1,3-thiazole-5-carboxylate
CID 119051361
methyl 2-[(E)-2-thiophen-2-ylethenyl]-1,3-thiazole-5-carboxylate
CID 122136157
[3-[(Z)-2-(3-methoxycarbonyloxyphenyl)ethenyl]phenyl] methyl carbonate
CID 67721243
2-[3-[(E)-2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)ethenyl]phenoxy]propanoic acid
CID 167992342
methyl 2-(3-chloroprop-1-enyl)-1,3-thiazole-5-carboxylate
CID 169477395
methyl 2-(2-cyanoethenyl)-1,3-thiazole-5-carboxylate
CID 169483521
(2R)-2-[3-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]propanoic acid
CID 95245303
2,2-difluoro-1-[2-[(E)-2-phenylethenyl]-1,3-thiazol-5-yl]ethanone
CID 143872082

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(E)-2-(5-methoxycarbonyl-1,3-thiazol-2-yl)ethenyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[3-[(E)-2-(5-methoxycarbonyl-1,3-thiazol-2-yl)ethenyl]phenoxy]propanoic acid (CID 95156840) is (2S)-2-[3-[(E)-2-(5-methoxycarbonyl-1,3-thiazol-2-yl)ethenyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[3-[(E)-2-(5-methoxycarbonyl-1,3-thiazol-2-yl)ethenyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[3-[(E)-2-(5-methoxycarbonyl-1,3-thiazol-2-yl)ethenyl]phenoxy]propanoic acid is COC(=O)c1cnc(/C=C/c2cccc(O[C@@H](C)C(=O)O)c2)s1.
What is the InChIKey of (2S)-2-[3-[(E)-2-(5-methoxycarbonyl-1,3-thiazol-2-yl)ethenyl]phenoxy]propanoic acid?
The InChIKey is YLAXXKKIOHOQRM-FGEFZZPRSA-N. The full InChI is InChI=1S/C16H15NO5S/c1-10(15(18)19)22-12-5-3-4-11(8-12)6-7-14-17-9-13(23-14)16(20)21-2/h3-10H,1-2H3,(H,18,19)/b7-6+/t10-/m0/s1.
What are the key properties of (2S)-2-[3-[(E)-2-(5-methoxycarbonyl-1,3-thiazol-2-yl)ethenyl]phenoxy]propanoic acid?
(2S)-2-[3-[(E)-2-(5-methoxycarbonyl-1,3-thiazol-2-yl)ethenyl]phenoxy]propanoic acid has a molecular weight of 333.37 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(E)-2-(5-methoxycarbonyl-1,3-thiazol-2-yl)ethenyl]phenoxy]propanoic acid is sourced from PubChem (CID 95156840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).