4-(1,3-benzothiazol-2-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide

C21H15N3O2S — CID 136961469

IUPAC4-(1,3-benzothiazol-2-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccccc1O)c1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H15N3O2S/c25-18-7-3-1-5-16(18)13-22-24-20(26)14-9-11-15(12-10-14)21-23-17-6-2-4-8-19(17)27-21/h1-13,25H,(H,24,26)/b22-13+
InChIKeyKBCYJTBTWTWWSE-LPYMAVHISA-N
MW373.44 g/mol
LogP4.43
Rot. Bonds4

About 4-(1,3-benzothiazol-2-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide

4-(1,3-benzothiazol-2-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide (PubChem CID 136961469) has the molecular formula C21H15N3O2S and a molecular weight of 373.44 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide
PubChem CID136961469
Molecular FormulaC21H15N3O2S
Molecular Weight373.44 g/mol
Exact Mass373.09
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccccc1O)c1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H15N3O2S/c25-18-7-3-1-5-16(18)13-22-24-20(26)14-9-11-15(12-10-14)21-23-17-6-2-4-8-19(17)27-21/h1-13,25H,(H,24,26)/b22-13+
InChIKeyKBCYJTBTWTWWSE-LPYMAVHISA-N
XLogP4.43
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1,3-benzothiazol-2-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide (CID 136961469) is 4-(1,3-benzothiazol-2-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide is O=C(N/N=C/c1ccccc1O)c1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide?
The InChIKey is KBCYJTBTWTWWSE-LPYMAVHISA-N. The full InChI is InChI=1S/C21H15N3O2S/c25-18-7-3-1-5-16(18)13-22-24-20(26)14-9-11-15(12-10-14)21-23-17-6-2-4-8-19(17)27-21/h1-13,25H,(H,24,26)/b22-13+.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide?
4-(1,3-benzothiazol-2-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide has a molecular weight of 373.44 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 136961469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).