(1R,5S)-3-[5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one

C26H25Cl2NO3S — CID 58061213

IUPAC(1R,5S)-3-[5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
SMILESCCc1ccc(Oc2nc3c(Cl)cc(Cl)cc3s2)cc1C1=C(O)[C@@]2(C)CC[C@@H](C1=O)C2(C)C
InChIInChI=1S/C26H25Cl2NO3S/c1-5-13-6-7-15(32-24-29-21-18(28)10-14(27)11-19(21)33-24)12-16(13)20-22(30)17-8-9-26(4,23(20)31)25(17,2)3/h6-7,10-12,17,31H,5,8-9H2,1-4H3/t17-,26+/m0/s1
InChIKeyPRHKIMPXHQKOCO-MRDQGFSESA-N
MW502.46 g/mol
LogP8.25
Rot. Bonds4

About (1R,5S)-3-[5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one

(1R,5S)-3-[5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one (PubChem CID 58061213) has the molecular formula C26H25Cl2NO3S and a molecular weight of 502.46 g/mol. Its IUPAC name is (1R,5S)-3-[5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1R,5S)-3-[5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
PubChem CID58061213
Molecular FormulaC26H25Cl2NO3S
Molecular Weight502.46 g/mol
Exact Mass501.09
IUPAC Name(1R,5S)-3-[5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
SMILESCCc1ccc(Oc2nc3c(Cl)cc(Cl)cc3s2)cc1C1=C(O)[C@@]2(C)CC[C@@H](C1=O)C2(C)C
InChIInChI=1S/C26H25Cl2NO3S/c1-5-13-6-7-15(32-24-29-21-18(28)10-14(27)11-19(21)33-24)12-16(13)20-22(30)17-8-9-26(4,23(20)31)25(17,2)3/h6-7,10-12,17,31H,5,8-9H2,1-4H3/t17-,26+/m0/s1
InChIKeyPRHKIMPXHQKOCO-MRDQGFSESA-N
XLogP8.25
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.46
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,5S)-3-[5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-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 (1R,5S)-3-[5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1R,5S)-3-[5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one (CID 58061213) is (1R,5S)-3-[5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1R,5S)-3-[5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1R,5S)-3-[5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one is CCc1ccc(Oc2nc3c(Cl)cc(Cl)cc3s2)cc1C1=C(O)[C@@]2(C)CC[C@@H](C1=O)C2(C)C.
What is the InChIKey of (1R,5S)-3-[5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is PRHKIMPXHQKOCO-MRDQGFSESA-N. The full InChI is InChI=1S/C26H25Cl2NO3S/c1-5-13-6-7-15(32-24-29-21-18(28)10-14(27)11-19(21)33-24)12-16(13)20-22(30)17-8-9-26(4,23(20)31)25(17,2)3/h6-7,10-12,17,31H,5,8-9H2,1-4H3/t17-,26+/m0/s1.
What are the key properties of (1R,5S)-3-[5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
(1R,5S)-3-[5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 502.46 g/mol, XLogP of 8.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 58061213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).