6-[(3-chloro-2-hydroxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one

C15H13ClN2O2S — CID 115904281

IUPAC6-[(3-chloro-2-hydroxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(NCc3cccc(Cl)c3O)cc2N1
InChIInChI=1S/C15H13ClN2O2S/c16-11-3-1-2-9(15(11)20)7-17-10-4-5-13-12(6-10)18-14(19)8-21-13/h1-6,17,20H,7-8H2,(H,18,19)
InChIKeyCNVLMQVAGROZDY-UHFFFAOYSA-N
MW320.80 g/mol
LogP3.70
Rot. Bonds3

About 6-[(3-chloro-2-hydroxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one

6-[(3-chloro-2-hydroxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one (PubChem CID 115904281) has the molecular formula C15H13ClN2O2S and a molecular weight of 320.80 g/mol. Its IUPAC name is 6-[(3-chloro-2-hydroxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[(3-chloro-2-hydroxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one
PubChem CID115904281
Molecular FormulaC15H13ClN2O2S
Molecular Weight320.80 g/mol
Exact Mass320.04
IUPAC Name6-[(3-chloro-2-hydroxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(NCc3cccc(Cl)c3O)cc2N1
InChIInChI=1S/C15H13ClN2O2S/c16-11-3-1-2-9(15(11)20)7-17-10-4-5-13-12(6-10)18-14(19)8-21-13/h1-6,17,20H,7-8H2,(H,18,19)
InChIKeyCNVLMQVAGROZDY-UHFFFAOYSA-N
XLogP3.70
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-hydroxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[(3-chloro-2-hydroxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one (CID 115904281) is 6-[(3-chloro-2-hydroxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[(3-chloro-2-hydroxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[(3-chloro-2-hydroxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one is O=C1CSc2ccc(NCc3cccc(Cl)c3O)cc2N1.
What is the InChIKey of 6-[(3-chloro-2-hydroxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one?
The InChIKey is CNVLMQVAGROZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2S/c16-11-3-1-2-9(15(11)20)7-17-10-4-5-13-12(6-10)18-14(19)8-21-13/h1-6,17,20H,7-8H2,(H,18,19).
What are the key properties of 6-[(3-chloro-2-hydroxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one?
6-[(3-chloro-2-hydroxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one has a molecular weight of 320.80 g/mol, XLogP of 3.70, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-2-hydroxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 115904281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).