N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)-1,3-benzothiazole-2-carboxamide

C17H13F3N2O2S — CID 56764212

IUPACN-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)-1,3-benzothiazole-2-carboxamide
SMILESO=C(NCC(O)(c1ccccc1)C(F)(F)F)c1nc2ccccc2s1
InChIInChI=1S/C17H13F3N2O2S/c18-17(19,20)16(24,11-6-2-1-3-7-11)10-21-14(23)15-22-12-8-4-5-9-13(12)25-15/h1-9,24H,10H2,(H,21,23)
InChIKeySWHXVKBTBHPWBG-UHFFFAOYSA-N
MW366.36 g/mol
LogP3.48
Rot. Bonds4

About N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)-1,3-benzothiazole-2-carboxamide

N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)-1,3-benzothiazole-2-carboxamide (PubChem CID 56764212) has the molecular formula C17H13F3N2O2S and a molecular weight of 366.36 g/mol. Its IUPAC name is N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)-1,3-benzothiazole-2-carboxamide
PubChem CID56764212
Molecular FormulaC17H13F3N2O2S
Molecular Weight366.36 g/mol
Exact Mass366.06
IUPAC NameN-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)-1,3-benzothiazole-2-carboxamide
SMILESO=C(NCC(O)(c1ccccc1)C(F)(F)F)c1nc2ccccc2s1
InChIInChI=1S/C17H13F3N2O2S/c18-17(19,20)16(24,11-6-2-1-3-7-11)10-21-14(23)15-22-12-8-4-5-9-13(12)25-15/h1-9,24H,10H2,(H,21,23)
InChIKeySWHXVKBTBHPWBG-UHFFFAOYSA-N
XLogP3.48
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)-1,3-benzothiazole-2-carboxamide (CID 56764212) is N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)-1,3-benzothiazole-2-carboxamide is O=C(NCC(O)(c1ccccc1)C(F)(F)F)c1nc2ccccc2s1.
What is the InChIKey of N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)-1,3-benzothiazole-2-carboxamide?
The InChIKey is SWHXVKBTBHPWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2S/c18-17(19,20)16(24,11-6-2-1-3-7-11)10-21-14(23)15-22-12-8-4-5-9-13(12)25-15/h1-9,24H,10H2,(H,21,23).
What are the key properties of N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)-1,3-benzothiazole-2-carboxamide?
N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)-1,3-benzothiazole-2-carboxamide has a molecular weight of 366.36 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 56764212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).