4-[2-cyclopropyl-5-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

C26H24F3NO4S — CID 58061389

IUPAC4-[2-cyclopropyl-5-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCC1(C)OC(C)(C)C(O)=C(c2cc(Oc3nc4ccc(C(F)(F)F)cc4s3)ccc2C2CC2)C1=O
InChIInChI=1S/C26H24F3NO4S/c1-24(2)21(31)20(22(32)25(3,4)34-24)17-12-15(8-9-16(17)13-5-6-13)33-23-30-18-10-7-14(26(27,28)29)11-19(18)35-23/h7-13,31H,5-6H2,1-4H3
InChIKeyMAMHGZAYHSCTEJ-UHFFFAOYSA-N
MW503.54 g/mol
LogP7.41
Rot. Bonds4

About 4-[2-cyclopropyl-5-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

4-[2-cyclopropyl-5-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (PubChem CID 58061389) has the molecular formula C26H24F3NO4S and a molecular weight of 503.54 g/mol. Its IUPAC name is 4-[2-cyclopropyl-5-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.

Molecular Properties

Compound Name4-[2-cyclopropyl-5-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
PubChem CID58061389
Molecular FormulaC26H24F3NO4S
Molecular Weight503.54 g/mol
Exact Mass503.14
IUPAC Name4-[2-cyclopropyl-5-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCC1(C)OC(C)(C)C(O)=C(c2cc(Oc3nc4ccc(C(F)(F)F)cc4s3)ccc2C2CC2)C1=O
InChIInChI=1S/C26H24F3NO4S/c1-24(2)21(31)20(22(32)25(3,4)34-24)17-12-15(8-9-16(17)13-5-6-13)33-23-30-18-10-7-14(26(27,28)29)11-19(18)35-23/h7-13,31H,5-6H2,1-4H3
InChIKeyMAMHGZAYHSCTEJ-UHFFFAOYSA-N
XLogP7.41
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.54
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-cyclopropyl-5-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropyl-5-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The IUPAC name of 4-[2-cyclopropyl-5-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (CID 58061389) is 4-[2-cyclopropyl-5-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.
What is the SMILES notation for 4-[2-cyclopropyl-5-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The canonical SMILES for 4-[2-cyclopropyl-5-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is CC1(C)OC(C)(C)C(O)=C(c2cc(Oc3nc4ccc(C(F)(F)F)cc4s3)ccc2C2CC2)C1=O.
What is the InChIKey of 4-[2-cyclopropyl-5-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The InChIKey is MAMHGZAYHSCTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO4S/c1-24(2)21(31)20(22(32)25(3,4)34-24)17-12-15(8-9-16(17)13-5-6-13)33-23-30-18-10-7-14(26(27,28)29)11-19(18)35-23/h7-13,31H,5-6H2,1-4H3.
What are the key properties of 4-[2-cyclopropyl-5-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
4-[2-cyclopropyl-5-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one has a molecular weight of 503.54 g/mol, XLogP of 7.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclopropyl-5-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is sourced from PubChem (CID 58061389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).