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

C26H26ClNO3S — CID 58061339

IUPAC(1R,5S)-3-[5-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
SMILESCCc1ccc(Oc2nc3ccc(Cl)cc3s2)cc1C1=C(O)[C@@]2(C)CC[C@@H](C1=O)C2(C)C
InChIInChI=1S/C26H26ClNO3S/c1-5-14-6-8-16(31-24-28-19-9-7-15(27)12-20(19)32-24)13-17(14)21-22(29)18-10-11-26(4,23(21)30)25(18,2)3/h6-9,12-13,18,30H,5,10-11H2,1-4H3/t18-,26+/m0/s1
InChIKeyKQRDCRGDPDXZQW-HFJWLAOPSA-N
MW468.02 g/mol
LogP7.60
Rot. Bonds4

About (1R,5S)-3-[5-[(6-chloro-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-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one (PubChem CID 58061339) has the molecular formula C26H26ClNO3S and a molecular weight of 468.02 g/mol. Its IUPAC name is (1R,5S)-3-[5-[(6-chloro-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-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
PubChem CID58061339
Molecular FormulaC26H26ClNO3S
Molecular Weight468.02 g/mol
Exact Mass467.13
IUPAC Name(1R,5S)-3-[5-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
SMILESCCc1ccc(Oc2nc3ccc(Cl)cc3s2)cc1C1=C(O)[C@@]2(C)CC[C@@H](C1=O)C2(C)C
InChIInChI=1S/C26H26ClNO3S/c1-5-14-6-8-16(31-24-28-19-9-7-15(27)12-20(19)32-24)13-17(14)21-22(29)18-10-11-26(4,23(21)30)25(18,2)3/h6-9,12-13,18,30H,5,10-11H2,1-4H3/t18-,26+/m0/s1
InChIKeyKQRDCRGDPDXZQW-HFJWLAOPSA-N
XLogP7.60
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.02
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[5-[(6-chloro-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-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one (CID 58061339) is (1R,5S)-3-[5-[(6-chloro-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-[(6-chloro-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-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one is CCc1ccc(Oc2nc3ccc(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-[(6-chloro-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 KQRDCRGDPDXZQW-HFJWLAOPSA-N. The full InChI is InChI=1S/C26H26ClNO3S/c1-5-14-6-8-16(31-24-28-19-9-7-15(27)12-20(19)32-24)13-17(14)21-22(29)18-10-11-26(4,23(21)30)25(18,2)3/h6-9,12-13,18,30H,5,10-11H2,1-4H3/t18-,26+/m0/s1.
What are the key properties of (1R,5S)-3-[5-[(6-chloro-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-[(6-chloro-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 468.02 g/mol, XLogP of 7.60, 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-[(6-chloro-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 58061339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).