3-[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid

C12H13NO3S — CID 135461677

IUPAC3-[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CSC(c2ccccc2O)=N1
InChIInChI=1S/C12H13NO3S/c14-10-4-2-1-3-9(10)12-13-8(7-17-12)5-6-11(15)16/h1-4,8,14H,5-7H2,(H,15,16)/t8-/m0/s1
InChIKeyMJQQTANRQAKZEZ-QMMMGPOBSA-N
MW251.31 g/mol
LogP2.12
Rot. Bonds4

About 3-[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid

3-[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid (PubChem CID 135461677) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid
PubChem CID135461677
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name3-[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CSC(c2ccccc2O)=N1
InChIInChI=1S/C12H13NO3S/c14-10-4-2-1-3-9(10)12-13-8(7-17-12)5-6-11(15)16/h1-4,8,14H,5-7H2,(H,15,16)/t8-/m0/s1
InChIKeyMJQQTANRQAKZEZ-QMMMGPOBSA-N
XLogP2.12
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid (CID 135461677) is 3-[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid is O=C(O)CC[C@H]1CSC(c2ccccc2O)=N1.
What is the InChIKey of 3-[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is MJQQTANRQAKZEZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13NO3S/c14-10-4-2-1-3-9(10)12-13-8(7-17-12)5-6-11(15)16/h1-4,8,14H,5-7H2,(H,15,16)/t8-/m0/s1.
What are the key properties of 3-[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid?
3-[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 251.31 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 135461677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).