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

C26H23F3N2O2S2 — CID 25017502

IUPAC(2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol
SMILESC[C@](N)(CO)c1ncc(-c2ccc(Sc3cccc(OCc4ccccc4)c3)c(C(F)(F)F)c2)s1
InChIInChI=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
InChIKeyXJOYYWAEHFMOSL-VWLOTQADSA-N
MW516.61 g/mol
LogP6.73
Rot. Bonds8

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 CID25017502
Molecular FormulaC26H23F3N2O2S2
Molecular Weight516.61 g/mol
Exact Mass516.12
IUPAC Name(2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol
SMILESC[C@](N)(CO)c1ncc(-c2ccc(Sc3cccc(OCc4ccccc4)c3)c(C(F)(F)F)c2)s1
InChIInChI=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
InChIKeyXJOYYWAEHFMOSL-VWLOTQADSA-N
XLogP6.73
TPSA68.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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).