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

C23H19Cl2NO3S — CID 58061012

IUPAC(1R,5R)-3-[5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCCc1ccc(Oc2nc3c(Cl)cc(Cl)cc3s2)cc1C1=C(O)[C@@H]2CC[C@H](C2)C1=O
InChIInChI=1S/C23H19Cl2NO3S/c1-2-11-5-6-15(29-23-26-20-17(25)8-14(24)9-18(20)30-23)10-16(11)19-21(27)12-3-4-13(7-12)22(19)28/h5-6,8-10,12-13,27H,2-4,7H2,1H3/t12-,13-/m1/s1
InChIKeyPCCDWQHWPKTAMD-CHWSQXEVSA-N
MW460.38 g/mol
LogP7.23
Rot. Bonds4

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

(1R,5R)-3-[5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (PubChem CID 58061012) has the molecular formula C23H19Cl2NO3S and a molecular weight of 460.38 g/mol. Its IUPAC name is (1R,5R)-3-[5-[(4,6-dichloro-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-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
PubChem CID58061012
Molecular FormulaC23H19Cl2NO3S
Molecular Weight460.38 g/mol
Exact Mass459.05
IUPAC Name(1R,5R)-3-[5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCCc1ccc(Oc2nc3c(Cl)cc(Cl)cc3s2)cc1C1=C(O)[C@@H]2CC[C@H](C2)C1=O
InChIInChI=1S/C23H19Cl2NO3S/c1-2-11-5-6-15(29-23-26-20-17(25)8-14(24)9-18(20)30-23)10-16(11)19-21(27)12-3-4-13(7-12)22(19)28/h5-6,8-10,12-13,27H,2-4,7H2,1H3/t12-,13-/m1/s1
InChIKeyPCCDWQHWPKTAMD-CHWSQXEVSA-N
XLogP7.23
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.38
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,5R)-3-[5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[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,5R)-3-[5-[(4,6-dichloro-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-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (CID 58061012) is (1R,5R)-3-[5-[(4,6-dichloro-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-[(4,6-dichloro-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-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is CCc1ccc(Oc2nc3c(Cl)cc(Cl)cc3s2)cc1C1=C(O)[C@@H]2CC[C@H](C2)C1=O.
What is the InChIKey of (1R,5R)-3-[5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is PCCDWQHWPKTAMD-CHWSQXEVSA-N. The full InChI is InChI=1S/C23H19Cl2NO3S/c1-2-11-5-6-15(29-23-26-20-17(25)8-14(24)9-18(20)30-23)10-16(11)19-21(27)12-3-4-13(7-12)22(19)28/h5-6,8-10,12-13,27H,2-4,7H2,1H3/t12-,13-/m1/s1.
What are the key properties of (1R,5R)-3-[5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
(1R,5R)-3-[5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 460.38 g/mol, XLogP of 7.23, 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-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 58061012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).