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

C22H17N3O2S — CID 118730267

IUPAC4-(1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(-c3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C22H17N3O2S/c1-27-18-12-6-15(7-13-18)14-23-25-21(26)16-8-10-17(11-9-16)22-24-19-4-2-3-5-20(19)28-22/h2-14H,1H3,(H,25,26)/b23-14+
InChIKeyFYEQDYDTJYIUAZ-OEAKJJBVSA-N
MW387.46 g/mol
LogP4.74
Rot. Bonds5

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

4-(1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide (PubChem CID 118730267) has the molecular formula C22H17N3O2S and a molecular weight of 387.46 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
PubChem CID118730267
Molecular FormulaC22H17N3O2S
Molecular Weight387.46 g/mol
Exact Mass387.10
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(-c3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C22H17N3O2S/c1-27-18-12-6-15(7-13-18)14-23-25-21(26)16-8-10-17(11-9-16)22-24-19-4-2-3-5-20(19)28-22/h2-14H,1H3,(H,25,26)/b23-14+
InChIKeyFYEQDYDTJYIUAZ-OEAKJJBVSA-N
XLogP4.74
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide (CID 118730267) is 4-(1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide is COc1ccc(/C=N/NC(=O)c2ccc(-c3nc4ccccc4s3)cc2)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?
The InChIKey is FYEQDYDTJYIUAZ-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H17N3O2S/c1-27-18-12-6-15(7-13-18)14-23-25-21(26)16-8-10-17(11-9-16)22-24-19-4-2-3-5-20(19)28-22/h2-14H,1H3,(H,25,26)/b23-14+.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?
4-(1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 387.46 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 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)-(4-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 118730267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).