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

C23H20ClNO3S — CID 58061152

IUPAC(1R,5R)-3-[5-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCCc1ccc(Oc2nc3ccc(Cl)cc3s2)cc1C1=C(O)[C@@H]2CC[C@H](C2)C1=O
InChIInChI=1S/C23H20ClNO3S/c1-2-12-5-7-16(28-23-25-18-8-6-15(24)10-19(18)29-23)11-17(12)20-21(26)13-3-4-14(9-13)22(20)27/h5-8,10-11,13-14,26H,2-4,9H2,1H3/t13-,14-/m1/s1
InChIKeySGHRNXZOBIZWID-ZIAGYGMSSA-N
MW425.94 g/mol
LogP6.57
Rot. Bonds4

About (1R,5R)-3-[5-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one

(1R,5R)-3-[5-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (PubChem CID 58061152) has the molecular formula C23H20ClNO3S and a molecular weight of 425.94 g/mol. Its IUPAC name is (1R,5R)-3-[5-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1R,5R)-3-[5-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
PubChem CID58061152
Molecular FormulaC23H20ClNO3S
Molecular Weight425.94 g/mol
Exact Mass425.09
IUPAC Name(1R,5R)-3-[5-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCCc1ccc(Oc2nc3ccc(Cl)cc3s2)cc1C1=C(O)[C@@H]2CC[C@H](C2)C1=O
InChIInChI=1S/C23H20ClNO3S/c1-2-12-5-7-16(28-23-25-18-8-6-15(24)10-19(18)29-23)11-17(12)20-21(26)13-3-4-14(9-13)22(20)27/h5-8,10-11,13-14,26H,2-4,9H2,1H3/t13-,14-/m1/s1
InChIKeySGHRNXZOBIZWID-ZIAGYGMSSA-N
XLogP6.57
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.94
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3-[5-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1R,5R)-3-[5-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (CID 58061152) is (1R,5R)-3-[5-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1R,5R)-3-[5-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1R,5R)-3-[5-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is CCc1ccc(Oc2nc3ccc(Cl)cc3s2)cc1C1=C(O)[C@@H]2CC[C@H](C2)C1=O.
What is the InChIKey of (1R,5R)-3-[5-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is SGHRNXZOBIZWID-ZIAGYGMSSA-N. The full InChI is InChI=1S/C23H20ClNO3S/c1-2-12-5-7-16(28-23-25-18-8-6-15(24)10-19(18)29-23)11-17(12)20-21(26)13-3-4-14(9-13)22(20)27/h5-8,10-11,13-14,26H,2-4,9H2,1H3/t13-,14-/m1/s1.
What are the key properties of (1R,5R)-3-[5-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
(1R,5R)-3-[5-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 425.94 g/mol, XLogP of 6.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-3-[5-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 58061152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).