(4R)-3-(3-benzoylsulfanylpropanoyl)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid

C27H25NO5S2 — CID 12812637

IUPAC(4R)-3-(3-benzoylsulfanylpropanoyl)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(SCCC(=O)N1C(c2cccc(OCc3ccccc3)c2)SC[C@H]1C(=O)O)c1ccccc1
InChIInChI=1S/C27H25NO5S2/c29-24(14-15-34-27(32)20-10-5-2-6-11-20)28-23(26(30)31)18-35-25(28)21-12-7-13-22(16-21)33-17-19-8-3-1-4-9-19/h1-13,16,23,25H,14-15,17-18H2,(H,30,31)/t23-,25?/m0/s1
InChIKeyUADBOSNCZVJPFK-LFQPHHBNSA-N
MW507.63 g/mol
LogP5.26
Rot. Bonds9

About (4R)-3-(3-benzoylsulfanylpropanoyl)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid

(4R)-3-(3-benzoylsulfanylpropanoyl)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 12812637) has the molecular formula C27H25NO5S2 and a molecular weight of 507.63 g/mol. Its IUPAC name is (4R)-3-(3-benzoylsulfanylpropanoyl)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-(3-benzoylsulfanylpropanoyl)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID12812637
Molecular FormulaC27H25NO5S2
Molecular Weight507.63 g/mol
Exact Mass507.12
IUPAC Name(4R)-3-(3-benzoylsulfanylpropanoyl)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(SCCC(=O)N1C(c2cccc(OCc3ccccc3)c2)SC[C@H]1C(=O)O)c1ccccc1
InChIInChI=1S/C27H25NO5S2/c29-24(14-15-34-27(32)20-10-5-2-6-11-20)28-23(26(30)31)18-35-25(28)21-12-7-13-22(16-21)33-17-19-8-3-1-4-9-19/h1-13,16,23,25H,14-15,17-18H2,(H,30,31)/t23-,25?/m0/s1
InChIKeyUADBOSNCZVJPFK-LFQPHHBNSA-N
XLogP5.26
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-(3-chloropropanoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 42728854
2-(4-phenylmethoxyphenyl)-3-propanoyl-1,3-thiazolidine-4-carboxylic acid
CID 42728839
(2R)-2-(3-methoxyphenyl)-1,3-thiazolidine-3,4-dicarboxylic acid
CID 90789628
2-(3-methoxy-4-phenylmethoxyphenyl)-3-(2-phenylmethoxyacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 42729302
(4R)-2-phenyl-3-[2-(phenylmethoxycarbonylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 70156663
3-(3,3-dimethylbutanoyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 42729292
(2R,4R)-3-phenylmethoxycarbonyl-2-pyridin-3-yl-1,3-thiazolidine-4-carboxylic acid
CID 68804126
1-[(2R)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]ethanone
CID 7262558
cyclopropyl-[(2S)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 7301681
3-(3-cyclopentylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 42728472
(2R)-3-phenylmethoxycarbonyl-2-pyridin-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 68804960
3-(2-methylbenzoyl)-2-(3-phenoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 42729234

Frequently Asked Questions

What is the IUPAC name of (4R)-3-(3-benzoylsulfanylpropanoyl)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-(3-benzoylsulfanylpropanoyl)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid (CID 12812637) is (4R)-3-(3-benzoylsulfanylpropanoyl)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-(3-benzoylsulfanylpropanoyl)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-(3-benzoylsulfanylpropanoyl)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid is O=C(SCCC(=O)N1C(c2cccc(OCc3ccccc3)c2)SC[C@H]1C(=O)O)c1ccccc1.
What is the InChIKey of (4R)-3-(3-benzoylsulfanylpropanoyl)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is UADBOSNCZVJPFK-LFQPHHBNSA-N. The full InChI is InChI=1S/C27H25NO5S2/c29-24(14-15-34-27(32)20-10-5-2-6-11-20)28-23(26(30)31)18-35-25(28)21-12-7-13-22(16-21)33-17-19-8-3-1-4-9-19/h1-13,16,23,25H,14-15,17-18H2,(H,30,31)/t23-,25?/m0/s1.
What are the key properties of (4R)-3-(3-benzoylsulfanylpropanoyl)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-(3-benzoylsulfanylpropanoyl)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 507.63 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-(3-benzoylsulfanylpropanoyl)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 12812637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).