(4S)-2-(2,4-dihydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C10H9NO4S — CID 135532681

IUPAC(4S)-2-(2,4-dihydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)[C@H]1CSC(c2ccc(O)cc2O)=N1
InChIInChI=1S/C10H9NO4S/c12-5-1-2-6(8(13)3-5)9-11-7(4-16-9)10(14)15/h1-3,7,12-13H,4H2,(H,14,15)/t7-/m1/s1
InChIKeyPWRDYSVMTCDMOD-SSDOTTSWSA-N
MW239.25 g/mol
LogP1.04
Rot. Bonds2

About (4S)-2-(2,4-dihydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

(4S)-2-(2,4-dihydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 135532681) has the molecular formula C10H9NO4S and a molecular weight of 239.25 g/mol. Its IUPAC name is (4S)-2-(2,4-dihydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-(2,4-dihydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID135532681
Molecular FormulaC10H9NO4S
Molecular Weight239.25 g/mol
Exact Mass239.03
IUPAC Name(4S)-2-(2,4-dihydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)[C@H]1CSC(c2ccc(O)cc2O)=N1
InChIInChI=1S/C10H9NO4S/c12-5-1-2-6(8(13)3-5)9-11-7(4-16-9)10(14)15/h1-3,7,12-13H,4H2,(H,14,15)/t7-/m1/s1
InChIKeyPWRDYSVMTCDMOD-SSDOTTSWSA-N
XLogP1.04
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-(2,4-dihydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (4S)-2-(2,4-dihydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 135532681) is (4S)-2-(2,4-dihydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (4S)-2-(2,4-dihydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (4S)-2-(2,4-dihydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is O=C(O)[C@H]1CSC(c2ccc(O)cc2O)=N1.
What is the InChIKey of (4S)-2-(2,4-dihydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is PWRDYSVMTCDMOD-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H9NO4S/c12-5-1-2-6(8(13)3-5)9-11-7(4-16-9)10(14)15/h1-3,7,12-13H,4H2,(H,14,15)/t7-/m1/s1.
What are the key properties of (4S)-2-(2,4-dihydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
(4S)-2-(2,4-dihydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 239.25 g/mol, XLogP of 1.04, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(2,4-dihydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 135532681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).