3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-thione

C23H26F3NOS2 — CID 19807497

IUPAC3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-thione
SMILESCC(C)(C)c1cc(Cn2c(=S)sc3ccc(C(F)(F)F)cc32)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H26F3NOS2/c1-21(2,3)15-9-13(10-16(19(15)28)22(4,5)6)12-27-17-11-14(23(24,25)26)7-8-18(17)30-20(27)29/h7-11,28H,12H2,1-6H3
InChIKeyYJXLJXQOXJYDJS-UHFFFAOYSA-N
MW453.60 g/mol
LogP7.80
Rot. Bonds2

About 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-thione

3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-thione (PubChem CID 19807497) has the molecular formula C23H26F3NOS2 and a molecular weight of 453.60 g/mol. Its IUPAC name is 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-thione
PubChem CID19807497
Molecular FormulaC23H26F3NOS2
Molecular Weight453.60 g/mol
Exact Mass453.14
IUPAC Name3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-thione
SMILESCC(C)(C)c1cc(Cn2c(=S)sc3ccc(C(F)(F)F)cc32)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H26F3NOS2/c1-21(2,3)15-9-13(10-16(19(15)28)22(4,5)6)12-27-17-11-14(23(24,25)26)7-8-18(17)30-20(27)29/h7-11,28H,12H2,1-6H3
InChIKeyYJXLJXQOXJYDJS-UHFFFAOYSA-N
XLogP7.80
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.60
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-thione?
The IUPAC name of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-thione (CID 19807497) is 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-thione.
What is the SMILES notation for 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-thione?
The canonical SMILES for 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-thione is CC(C)(C)c1cc(Cn2c(=S)sc3ccc(C(F)(F)F)cc32)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-thione?
The InChIKey is YJXLJXQOXJYDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NOS2/c1-21(2,3)15-9-13(10-16(19(15)28)22(4,5)6)12-27-17-11-14(23(24,25)26)7-8-18(17)30-20(27)29/h7-11,28H,12H2,1-6H3.
What are the key properties of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-thione?
3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-thione has a molecular weight of 453.60 g/mol, XLogP of 7.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-thione is sourced from PubChem (CID 19807497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).