(2R)-2-[3-[(Z)-2-[5-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]propanoic acid

C16H16N2O4S — CID 97464267

IUPAC(2R)-2-[3-[(Z)-2-[5-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]propanoic acid
SMILESCNC(=O)c1cnc(/C=C\c2cccc(O[C@H](C)C(=O)O)c2)s1
InChIInChI=1S/C16H16N2O4S/c1-10(16(20)21)22-12-5-3-4-11(8-12)6-7-14-18-9-13(23-14)15(19)17-2/h3-10H,1-2H3,(H,17,19)(H,20,21)/b7-6-/t10-/m1/s1
InChIKeyWHJDBVKSOPLSTG-JYESYGNLSA-N
MW332.38 g/mol
LogP2.53
Rot. Bonds6

About (2R)-2-[3-[(Z)-2-[5-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]propanoic acid

(2R)-2-[3-[(Z)-2-[5-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]propanoic acid (PubChem CID 97464267) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is (2R)-2-[3-[(Z)-2-[5-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-[(Z)-2-[5-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]propanoic acid
PubChem CID97464267
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name(2R)-2-[3-[(Z)-2-[5-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]propanoic acid
SMILESCNC(=O)c1cnc(/C=C\c2cccc(O[C@H](C)C(=O)O)c2)s1
InChIInChI=1S/C16H16N2O4S/c1-10(16(20)21)22-12-5-3-4-11(8-12)6-7-14-18-9-13(23-14)15(19)17-2/h3-10H,1-2H3,(H,17,19)(H,20,21)/b7-6-/t10-/m1/s1
InChIKeyWHJDBVKSOPLSTG-JYESYGNLSA-N
XLogP2.53
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[3-[(Z)-2-[5-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]propanoic acid with MolForge

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Related Compounds

(2S)-2-[3-[(E)-2-(5-methoxycarbonyl-1,3-thiazol-2-yl)ethenyl]phenoxy]propanoic acid
CID 95156840
3-[3-[(Z)-2-[5-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]propanoic acid
CID 97464268
2-[3-(2-carboxyethenyl)phenoxy]propanoic acid
CID 76914386
(2R)-2-(3-formylphenoxy)propanoic acid
CID 907308
[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
N-methyl-2-[(E)-2-(2-pyridin-2-yl-1,3-thiazol-5-yl)ethenyl]-1,3-thiazole-5-carboxamide
CID 75535793
(2R)-2-[3-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]propanoic acid
CID 95245303
2-[2-[[(E)-3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethoxy]propanoic acid
CID 110495229
2-phenoxypropanoic acid;hydrofluoride
CID 161153787
2-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 43829040
2-pyridin-3-yloxypropanoic acid
CID 22668209

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[(Z)-2-[5-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[3-[(Z)-2-[5-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]propanoic acid (CID 97464267) is (2R)-2-[3-[(Z)-2-[5-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[3-[(Z)-2-[5-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[3-[(Z)-2-[5-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]propanoic acid is CNC(=O)c1cnc(/C=C\c2cccc(O[C@H](C)C(=O)O)c2)s1.
What is the InChIKey of (2R)-2-[3-[(Z)-2-[5-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]propanoic acid?
The InChIKey is WHJDBVKSOPLSTG-JYESYGNLSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-10(16(20)21)22-12-5-3-4-11(8-12)6-7-14-18-9-13(23-14)15(19)17-2/h3-10H,1-2H3,(H,17,19)(H,20,21)/b7-6-/t10-/m1/s1.
What are the key properties of (2R)-2-[3-[(Z)-2-[5-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]propanoic acid?
(2R)-2-[3-[(Z)-2-[5-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]propanoic acid has a molecular weight of 332.38 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[(Z)-2-[5-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]propanoic acid is sourced from PubChem (CID 97464267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).