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

C25H23Cl2NO4S — CID 58061120

IUPAC4-[2-cyclopropyl-5-[(4,6-dichloro-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(Oc3nc4c(Cl)cc(Cl)cc4s3)ccc2C2CC2)C1=O
InChIInChI=1S/C25H23Cl2NO4S/c1-24(2)21(29)19(22(30)25(3,4)32-24)16-11-14(7-8-15(16)12-5-6-12)31-23-28-20-17(27)9-13(26)10-18(20)33-23/h7-12,29H,5-6H2,1-4H3
InChIKeyMNOFUFOMURBYCL-UHFFFAOYSA-N
MW504.44 g/mol
LogP7.70
Rot. Bonds4

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

4-[2-cyclopropyl-5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (PubChem CID 58061120) has the molecular formula C25H23Cl2NO4S and a molecular weight of 504.44 g/mol. Its IUPAC name is 4-[2-cyclopropyl-5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.

Molecular Properties

Compound Name4-[2-cyclopropyl-5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
PubChem CID58061120
Molecular FormulaC25H23Cl2NO4S
Molecular Weight504.44 g/mol
Exact Mass503.07
IUPAC Name4-[2-cyclopropyl-5-[(4,6-dichloro-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(Oc3nc4c(Cl)cc(Cl)cc4s3)ccc2C2CC2)C1=O
InChIInChI=1S/C25H23Cl2NO4S/c1-24(2)21(29)19(22(30)25(3,4)32-24)16-11-14(7-8-15(16)12-5-6-12)31-23-28-20-17(27)9-13(26)10-18(20)33-23/h7-12,29H,5-6H2,1-4H3
InChIKeyMNOFUFOMURBYCL-UHFFFAOYSA-N
XLogP7.70
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.44
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-cyclopropyl-5-[(4,6-dichloro-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-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The IUPAC name of 4-[2-cyclopropyl-5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (CID 58061120) is 4-[2-cyclopropyl-5-[(4,6-dichloro-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-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The canonical SMILES for 4-[2-cyclopropyl-5-[(4,6-dichloro-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(Oc3nc4c(Cl)cc(Cl)cc4s3)ccc2C2CC2)C1=O.
What is the InChIKey of 4-[2-cyclopropyl-5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The InChIKey is MNOFUFOMURBYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2NO4S/c1-24(2)21(29)19(22(30)25(3,4)32-24)16-11-14(7-8-15(16)12-5-6-12)31-23-28-20-17(27)9-13(26)10-18(20)33-23/h7-12,29H,5-6H2,1-4H3.
What are the key properties of 4-[2-cyclopropyl-5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
4-[2-cyclopropyl-5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one has a molecular weight of 504.44 g/mol, XLogP of 7.70, 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-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is sourced from PubChem (CID 58061120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).