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

C22H17N3O2S — CID 118730271

IUPAC4-(1,3-benzothiazol-2-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1cccc(/C=N/NC(=O)c2ccc(-c3nc4ccccc4s3)cc2)c1
InChIInChI=1S/C22H17N3O2S/c1-27-18-6-4-5-15(13-18)14-23-25-21(26)16-9-11-17(12-10-16)22-24-19-7-2-3-8-20(19)28-22/h2-14H,1H3,(H,25,26)/b23-14+
InChIKeyPMZGUJBNJOQJRC-OEAKJJBVSA-N
MW387.46 g/mol
LogP4.74
Rot. Bonds5

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

4-(1,3-benzothiazol-2-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide (PubChem CID 118730271) 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)-(3-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
PubChem CID118730271
Molecular FormulaC22H17N3O2S
Molecular Weight387.46 g/mol
Exact Mass387.10
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1cccc(/C=N/NC(=O)c2ccc(-c3nc4ccccc4s3)cc2)c1
InChIInChI=1S/C22H17N3O2S/c1-27-18-6-4-5-15(13-18)14-23-25-21(26)16-9-11-17(12-10-16)22-24-19-7-2-3-8-20(19)28-22/h2-14H,1H3,(H,25,26)/b23-14+
InChIKeyPMZGUJBNJOQJRC-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'}

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Related Compounds

2-Methyl-benzothiazole-6-carboxylic acid (4-methoxy-phenyl)-amide
CID 1085963
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3,4-dimethoxybenzamide
CID 1086033
Acetic acid, (2-benzothiazolylthio)-, ((4-methoxyphenyl)methylene)hydrazide
CID 6871209
N-[4-(1,3-benzothiazol-2-yl)benzyl]-2-methoxybenzamide
CID 979773
N-[4-(1,3-benzothiazol-2-yl)benzyl]-3-methoxybenzamide
CID 979776
N-[4-(1,3-benzothiazol-2-yl)benzyl]-4-methoxybenzamide
CID 979778
N'-{[5-(1,3-benzothiazol-2-ylsulfanyl)-2-furyl]methylene}-2-(1-naphthyl)acetohydrazide
CID 6877371
(Z)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-N-phenylbut-3-enamide
CID 7873277
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-ethoxybenzamide
CID 9320918
N'-{[5-(1,3-benzothiazol-2-ylsulfanyl)-2-furyl]methylene}-2-(2-methylphenoxy)acetohydrazide
CID 9618153
N'-{3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-methoxybenzylidene}-2-chlorobenzohydrazide
CID 9690828
(3-Benzothiazol-2-ylmethyl-6-methoxy-4-oxo-3,4-dihydro-phthalazin-1-yl)-acetic acid
CID 14810773

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide (CID 118730271) is 4-(1,3-benzothiazol-2-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide is COc1cccc(/C=N/NC(=O)c2ccc(-c3nc4ccccc4s3)cc2)c1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide?
The InChIKey is PMZGUJBNJOQJRC-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H17N3O2S/c1-27-18-6-4-5-15(13-18)14-23-25-21(26)16-9-11-17(12-10-16)22-24-19-7-2-3-8-20(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)-(3-methoxyphenyl)methylideneamino]benzamide?
4-(1,3-benzothiazol-2-yl)-N-[(E)-(3-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)-(3-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 118730271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).