2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one

C16H14N2O3S — CID 135529837

IUPAC2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one
SMILESCOc1cc(/C=N/n2sc3ccc(C)cc3c2=O)ccc1O
InChIInChI=1S/C16H14N2O3S/c1-10-3-6-15-12(7-10)16(20)18(22-15)17-9-11-4-5-13(19)14(8-11)21-2/h3-9,19H,1-2H3/b17-9+
InChIKeyGCKHNXTUNNTZHY-RQZCQDPDSA-N
MW314.37 g/mol
LogP2.97
Rot. Bonds3

About 2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one

2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one (PubChem CID 135529837) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one
PubChem CID135529837
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one
SMILESCOc1cc(/C=N/n2sc3ccc(C)cc3c2=O)ccc1O
InChIInChI=1S/C16H14N2O3S/c1-10-3-6-15-12(7-10)16(20)18(22-15)17-9-11-4-5-13(19)14(8-11)21-2/h3-9,19H,1-2H3/b17-9+
InChIKeyGCKHNXTUNNTZHY-RQZCQDPDSA-N
XLogP2.97
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.97
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

N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-sulfamoylbenzamide
CID 168277832
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
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
2-[(E)-1,3-benzodioxol-5-ylmethyleneamino]-1,2-benzothiazol-3-one
CID 10851610
2-[(E)-(4-hydroxy-3-methoxy-phenyl)methyleneamino]-1,2-benzothiazol-3-one
CID 135439505
2-[(E)-(3,4-dihydroxyphenyl)methyleneamino]-1,2-benzothiazol-3-one
CID 135871509
2-[(E)-(3,4-dihydroxyphenyl)methyleneamino]-5-methyl-1,2-benzothiazol-3-one
CID 135871511
2-[(E)-(4-hydroxyphenyl)methyleneamino]-5-methyl-1,2-benzothiazol-3-one
CID 135871517

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one (CID 135529837) is 2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one is COc1cc(/C=N/n2sc3ccc(C)cc3c2=O)ccc1O.
What is the InChIKey of 2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one?
The InChIKey is GCKHNXTUNNTZHY-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-10-3-6-15-12(7-10)16(20)18(22-15)17-9-11-4-5-13(19)14(8-11)21-2/h3-9,19H,1-2H3/b17-9+.
What are the key properties of 2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one?
2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one has a molecular weight of 314.37 g/mol, XLogP of 2.97, 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]-5-methyl-1,2-benzothiazol-3-one is sourced from PubChem (CID 135529837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).