4-hydroxy-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide

C16H13N3O5S — CID 135871342

IUPAC4-hydroxy-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide
SMILESO=C(N/N=C/c1ccccc1O)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIInChI=1S/C16H13N3O5S/c20-12-7-3-1-5-10(12)9-17-18-16(22)14-15(21)11-6-2-4-8-13(11)25(23,24)19-14/h1-9,19-21H,(H,18,22)/b17-9+
InChIKeyAVJNAVXTQRCHTC-RQZCQDPDSA-N
MW359.36 g/mol
LogP1.06
Rot. Bonds3

About 4-hydroxy-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide

4-hydroxy-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 135871342) has the molecular formula C16H13N3O5S and a molecular weight of 359.36 g/mol. Its IUPAC name is 4-hydroxy-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide
PubChem CID135871342
Molecular FormulaC16H13N3O5S
Molecular Weight359.36 g/mol
Exact Mass359.06
IUPAC Name4-hydroxy-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide
SMILESO=C(N/N=C/c1ccccc1O)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIInChI=1S/C16H13N3O5S/c20-12-7-3-1-5-10(12)9-17-18-16(22)14-15(21)11-6-2-4-8-13(11)25(23,24)19-14/h1-9,19-21H,(H,18,22)/b17-9+
InChIKeyAVJNAVXTQRCHTC-RQZCQDPDSA-N
XLogP1.06
TPSA128.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide?
The IUPAC name of 4-hydroxy-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide (CID 135871342) is 4-hydroxy-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide.
What is the SMILES notation for 4-hydroxy-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide?
The canonical SMILES for 4-hydroxy-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide is O=C(N/N=C/c1ccccc1O)C1=C(O)c2ccccc2S(=O)(=O)N1.
What is the InChIKey of 4-hydroxy-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide?
The InChIKey is AVJNAVXTQRCHTC-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H13N3O5S/c20-12-7-3-1-5-10(12)9-17-18-16(22)14-15(21)11-6-2-4-8-13(11)25(23,24)19-14/h1-9,19-21H,(H,18,22)/b17-9+.
What are the key properties of 4-hydroxy-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide?
4-hydroxy-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 359.36 g/mol, XLogP of 1.06, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 135871342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).