3-hydroxy-2-(6-methoxy-1,3-benzothiazol-2-yl)inden-1-one

C17H11NO3S — CID 135708267

IUPAC3-hydroxy-2-(6-methoxy-1,3-benzothiazol-2-yl)inden-1-one
SMILESCOc1ccc2nc(C3=C(O)c4ccccc4C3=O)sc2c1
InChIInChI=1S/C17H11NO3S/c1-21-9-6-7-12-13(8-9)22-17(18-12)14-15(19)10-4-2-3-5-11(10)16(14)20/h2-8,19H,1H3
InChIKeyOMRVKSZQFLKAOP-UHFFFAOYSA-N
MW309.35 g/mol
LogP3.93
Rot. Bonds2

About 3-hydroxy-2-(6-methoxy-1,3-benzothiazol-2-yl)inden-1-one

3-hydroxy-2-(6-methoxy-1,3-benzothiazol-2-yl)inden-1-one (PubChem CID 135708267) has the molecular formula C17H11NO3S and a molecular weight of 309.35 g/mol. Its IUPAC name is 3-hydroxy-2-(6-methoxy-1,3-benzothiazol-2-yl)inden-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(6-methoxy-1,3-benzothiazol-2-yl)inden-1-one
PubChem CID135708267
Molecular FormulaC17H11NO3S
Molecular Weight309.35 g/mol
Exact Mass309.05
IUPAC Name3-hydroxy-2-(6-methoxy-1,3-benzothiazol-2-yl)inden-1-one
SMILESCOc1ccc2nc(C3=C(O)c4ccccc4C3=O)sc2c1
InChIInChI=1S/C17H11NO3S/c1-21-9-6-7-12-13(8-9)22-17(18-12)14-15(19)10-4-2-3-5-11(10)16(14)20/h2-8,19H,1H3
InChIKeyOMRVKSZQFLKAOP-UHFFFAOYSA-N
XLogP3.93
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-(6-methoxy-1,3-benzothiazol-2-yl)phenol
CID 136751643
3-fluoro-2-(6-methoxy-1,3-benzothiazol-2-yl)phenol
CID 136789802
6-methoxy-2-[4-[10-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole
CID 22960185
(6-methoxy-1,3-benzothiazol-2-yl)-phenylmethanamine
CID 79510887
4-bromo-2-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 79512202
3-bromo-2-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-6-methoxynaphthalene-1,4-dione
CID 135411073
4-iodo-2-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 79512098
6-methoxy-1,3-benzothiazole-2-carboxamide
CID 539282
6-methoxy-2-(3-methylphenyl)-1,3-benzothiazole
CID 25232186
4-bromo-3-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 115296481
sodium 6-methoxy-1,3-benzothiazole-2-carboxylate
CID 23680135
2-(4-tert-butylphenyl)-6-methoxy-1,3-benzothiazole
CID 101474681

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(6-methoxy-1,3-benzothiazol-2-yl)inden-1-one?
The IUPAC name of 3-hydroxy-2-(6-methoxy-1,3-benzothiazol-2-yl)inden-1-one (CID 135708267) is 3-hydroxy-2-(6-methoxy-1,3-benzothiazol-2-yl)inden-1-one.
What is the SMILES notation for 3-hydroxy-2-(6-methoxy-1,3-benzothiazol-2-yl)inden-1-one?
The canonical SMILES for 3-hydroxy-2-(6-methoxy-1,3-benzothiazol-2-yl)inden-1-one is COc1ccc2nc(C3=C(O)c4ccccc4C3=O)sc2c1.
What is the InChIKey of 3-hydroxy-2-(6-methoxy-1,3-benzothiazol-2-yl)inden-1-one?
The InChIKey is OMRVKSZQFLKAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO3S/c1-21-9-6-7-12-13(8-9)22-17(18-12)14-15(19)10-4-2-3-5-11(10)16(14)20/h2-8,19H,1H3.
What are the key properties of 3-hydroxy-2-(6-methoxy-1,3-benzothiazol-2-yl)inden-1-one?
3-hydroxy-2-(6-methoxy-1,3-benzothiazol-2-yl)inden-1-one has a molecular weight of 309.35 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(6-methoxy-1,3-benzothiazol-2-yl)inden-1-one is sourced from PubChem (CID 135708267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).