[3-(1,3-thiazol-2-yl)phenyl] 2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]acetate

C21H20N2O3S2 — CID 142273740

IUPAC[3-(1,3-thiazol-2-yl)phenyl] 2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]acetate
SMILESO=C(CNC(=O)[C@@H](CS)Cc1ccccc1)Oc1cccc(-c2nccs2)c1
InChIInChI=1S/C21H20N2O3S2/c24-19(26-18-8-4-7-16(12-18)21-22-9-10-28-21)13-23-20(25)17(14-27)11-15-5-2-1-3-6-15/h1-10,12,17,27H,11,13-14H2,(H,23,25)/t17-/m1/s1
InChIKeyOYYGGXBUWUZFSQ-QGZVFWFLSA-N
MW412.54 g/mol
LogP3.62
Rot. Bonds8

About [3-(1,3-thiazol-2-yl)phenyl] 2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]acetate

[3-(1,3-thiazol-2-yl)phenyl] 2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]acetate (PubChem CID 142273740) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is [3-(1,3-thiazol-2-yl)phenyl] 2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]acetate.

Molecular Properties

Compound Name[3-(1,3-thiazol-2-yl)phenyl] 2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]acetate
PubChem CID142273740
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC Name[3-(1,3-thiazol-2-yl)phenyl] 2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]acetate
SMILESO=C(CNC(=O)[C@@H](CS)Cc1ccccc1)Oc1cccc(-c2nccs2)c1
InChIInChI=1S/C21H20N2O3S2/c24-19(26-18-8-4-7-16(12-18)21-22-9-10-28-21)13-23-20(25)17(14-27)11-15-5-2-1-3-6-15/h1-10,12,17,27H,11,13-14H2,(H,23,25)/t17-/m1/s1
InChIKeyOYYGGXBUWUZFSQ-QGZVFWFLSA-N
XLogP3.62
TPSA68.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(1,3-thiazol-2-yl)phenyl] 2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]acetate?
The IUPAC name of [3-(1,3-thiazol-2-yl)phenyl] 2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]acetate (CID 142273740) is [3-(1,3-thiazol-2-yl)phenyl] 2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]acetate.
What is the SMILES notation for [3-(1,3-thiazol-2-yl)phenyl] 2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]acetate?
The canonical SMILES for [3-(1,3-thiazol-2-yl)phenyl] 2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]acetate is O=C(CNC(=O)[C@@H](CS)Cc1ccccc1)Oc1cccc(-c2nccs2)c1.
What is the InChIKey of [3-(1,3-thiazol-2-yl)phenyl] 2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]acetate?
The InChIKey is OYYGGXBUWUZFSQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H20N2O3S2/c24-19(26-18-8-4-7-16(12-18)21-22-9-10-28-21)13-23-20(25)17(14-27)11-15-5-2-1-3-6-15/h1-10,12,17,27H,11,13-14H2,(H,23,25)/t17-/m1/s1.
What are the key properties of [3-(1,3-thiazol-2-yl)phenyl] 2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]acetate?
[3-(1,3-thiazol-2-yl)phenyl] 2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]acetate has a molecular weight of 412.54 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-thiazol-2-yl)phenyl] 2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]acetate is sourced from PubChem (CID 142273740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).