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

C16H14N2O2S — CID 10804031

IUPAC2-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one
SMILESCOc1ccc(/C=N/n2sc3ccc(C)cc3c2=O)cc1
InChIInChI=1S/C16H14N2O2S/c1-11-3-8-15-14(9-11)16(19)18(21-15)17-10-12-4-6-13(20-2)7-5-12/h3-10H,1-2H3/b17-10+
InChIKeyGHVFQQIKUYGQOC-LICLKQGHSA-N
MW298.37 g/mol
LogP3.26
Rot. Bonds3

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

2-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one (PubChem CID 10804031) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one
PubChem CID10804031
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name2-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one
SMILESCOc1ccc(/C=N/n2sc3ccc(C)cc3c2=O)cc1
InChIInChI=1S/C16H14N2O2S/c1-11-3-8-15-14(9-11)16(19)18(21-15)17-10-12-4-6-13(20-2)7-5-12/h3-10H,1-2H3/b17-10+
InChIKeyGHVFQQIKUYGQOC-LICLKQGHSA-N
XLogP3.26
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one (CID 10804031) is 2-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one is COc1ccc(/C=N/n2sc3ccc(C)cc3c2=O)cc1.
What is the InChIKey of 2-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one?
The InChIKey is GHVFQQIKUYGQOC-LICLKQGHSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-11-3-8-15-14(9-11)16(19)18(21-15)17-10-12-4-6-13(20-2)7-5-12/h3-10H,1-2H3/b17-10+.
What are the key properties of 2-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one?
2-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one has a molecular weight of 298.37 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one is sourced from PubChem (CID 10804031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).