2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,2-benzothiazol-3-one

C15H12N2O3S — CID 135439505

IUPAC2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,2-benzothiazol-3-one
SMILESCOc1cc(/C=N/n2sc3ccccc3c2=O)ccc1O
InChIInChI=1S/C15H12N2O3S/c1-20-13-8-10(6-7-12(13)18)9-16-17-15(19)11-4-2-3-5-14(11)21-17/h2-9,18H,1H3/b16-9+
InChIKeyOLUNEKSRCLWFSL-CXUHLZMHSA-N
MW300.34 g/mol
LogP2.66
Rot. Bonds3

About 2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,2-benzothiazol-3-one

2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,2-benzothiazol-3-one (PubChem CID 135439505) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,2-benzothiazol-3-one
PubChem CID135439505
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,2-benzothiazol-3-one
SMILESCOc1cc(/C=N/n2sc3ccccc3c2=O)ccc1O
InChIInChI=1S/C15H12N2O3S/c1-20-13-8-10(6-7-12(13)18)9-16-17-15(19)11-4-2-3-5-14(11)21-17/h2-9,18H,1H3/b16-9+
InChIKeyOLUNEKSRCLWFSL-CXUHLZMHSA-N
XLogP2.66
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Benzoic (4-hydroxy-3-methoxybenzylidene)hydrazide
CID 135437609
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-sulfamoylbenzamide
CID 168277832
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2517333
2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]isoindole-1,3-dione
CID 135448416
3-(diethylsulfamoyl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide
CID 6900560
N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 6907604
2-[(E)-(3-hydroxyphenyl)methyleneamino]-5-methyl-1,2-benzothiazol-3-one
CID 42604259
2-[(E)-(4-hydroxyphenyl)methyleneamino]-1,2-benzothiazol-3-one
CID 135409953
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 135717147
2-[(E)-1,3-benzodioxol-5-ylmethyleneamino]-5-methyl-1,2-benzothiazol-3-one
CID 10662908
2-[(E)-(4-methoxyphenyl)methyleneamino]-1,2-benzothiazol-3-one
CID 10684466
2-[(E)-(4-methoxyphenyl)methyleneamino]-5-methyl-1,2-benzothiazol-3-one
CID 10804031

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,2-benzothiazol-3-one (CID 135439505) is 2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,2-benzothiazol-3-one is COc1cc(/C=N/n2sc3ccccc3c2=O)ccc1O.
What is the InChIKey of 2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,2-benzothiazol-3-one?
The InChIKey is OLUNEKSRCLWFSL-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-20-13-8-10(6-7-12(13)18)9-16-17-15(19)11-4-2-3-5-14(11)21-17/h2-9,18H,1H3/b16-9+.
What are the key properties of 2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,2-benzothiazol-3-one?
2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,2-benzothiazol-3-one has a molecular weight of 300.34 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,2-benzothiazol-3-one is sourced from PubChem (CID 135439505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).