(2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol

C26H23F3N2O2S2 — CID 25017502

About (2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol

(2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol (PubChem CID 25017502) has the molecular formula C26H23F3N2O2S2 and a molecular weight of 516.61 g/mol. Its IUPAC name is (2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol.

Molecular Properties

• Compound Name: (2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol
• PubChem CID: 25017502
• Molecular Formula: C26H23F3N2O2S2
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.12
• IUPAC Name: (2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol
• SMILES: C[C@](N)(CO)c1ncc(-c2ccc(Sc3cccc(OCc4ccccc4)c3)c(C(F)(F)F)c2)s1
• InChI: InChI=1S/C26H23F3N2O2S2/c1-25(30,16-32)24-31-14-23(35-24)18-10-11-22(21(12-18)26(27,28)29)34-20-9-5-8-19(13-20)33-15-17-6-3-2-4-7-17/h2-14,32H,15-16,30H2,1H3/t25-/m0/s1
• InChIKey: XJOYYWAEHFMOSL-VWLOTQADSA-N
• XLogP: 6.73
• TPSA: 68.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol?

The IUPAC name of (2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol (CID 25017502) is (2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol.

What is the SMILES notation for (2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol?

The canonical SMILES for (2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol is C[C@](N)(CO)c1ncc(-c2ccc(Sc3cccc(OCc4ccccc4)c3)c(C(F)(F)F)c2)s1.

What is the InChIKey of (2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol?

The InChIKey is XJOYYWAEHFMOSL-VWLOTQADSA-N. The full InChI is InChI=1S/C26H23F3N2O2S2/c1-25(30,16-32)24-31-14-23(35-24)18-10-11-22(21(12-18)26(27,28)29)34-20-9-5-8-19(13-20)33-15-17-6-3-2-4-7-17/h2-14,32H,15-16,30H2,1H3/t25-/m0/s1.

What are the key properties of (2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol?

(2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol has a molecular weight of 516.61 g/mol, XLogP of 6.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol is sourced from PubChem (CID 25017502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).