2-[5-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C23H22ClNO3S — CID 58061204

IUPAC2-[5-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCc1ccc(Oc2nc3cc(Cl)ccc3s2)cc1C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C23H22ClNO3S/c1-4-13-5-7-15(28-22-25-17-9-14(24)6-8-20(17)29-22)10-16(13)21-18(26)11-23(2,3)12-19(21)27/h5-10,26H,4,11-12H2,1-3H3
InChIKeyXMVJNGDFMBLCEB-UHFFFAOYSA-N
MW427.95 g/mol
LogP6.96
Rot. Bonds4

About 2-[5-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[5-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 58061204) has the molecular formula C23H22ClNO3S and a molecular weight of 427.95 g/mol. Its IUPAC name is 2-[5-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[5-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID58061204
Molecular FormulaC23H22ClNO3S
Molecular Weight427.95 g/mol
Exact Mass427.10
IUPAC Name2-[5-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCc1ccc(Oc2nc3cc(Cl)ccc3s2)cc1C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C23H22ClNO3S/c1-4-13-5-7-15(28-22-25-17-9-14(24)6-8-20(17)29-22)10-16(13)21-18(26)11-23(2,3)12-19(21)27/h5-10,26H,4,11-12H2,1-3H3
InChIKeyXMVJNGDFMBLCEB-UHFFFAOYSA-N
XLogP6.96
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.95
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[5-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 58061204) is 2-[5-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[5-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[5-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CCc1ccc(Oc2nc3cc(Cl)ccc3s2)cc1C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[5-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is XMVJNGDFMBLCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO3S/c1-4-13-5-7-15(28-22-25-17-9-14(24)6-8-20(17)29-22)10-16(13)21-18(26)11-23(2,3)12-19(21)27/h5-10,26H,4,11-12H2,1-3H3.
What are the key properties of 2-[5-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[5-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 427.95 g/mol, XLogP of 6.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 58061204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).