3-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide

C22H15ClFN3OS — CID 44944627

IUPAC3-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
SMILESCc1ccc2nc(N(/N=C/c3ccc(F)cc3)C(=O)c3cccc(Cl)c3)sc2c1
InChIInChI=1S/C22H15ClFN3OS/c1-14-5-10-19-20(11-14)29-22(26-19)27(21(28)16-3-2-4-17(23)12-16)25-13-15-6-8-18(24)9-7-15/h2-13H,1H3/b25-13+
InChIKeyHYLYEJSYOFMWRS-DHRITJCHSA-N
MW423.90 g/mol
LogP6.08
Rot. Bonds4

About 3-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide

3-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 44944627) has the molecular formula C22H15ClFN3OS and a molecular weight of 423.90 g/mol. Its IUPAC name is 3-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID44944627
Molecular FormulaC22H15ClFN3OS
Molecular Weight423.90 g/mol
Exact Mass423.06
IUPAC Name3-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
SMILESCc1ccc2nc(N(/N=C/c3ccc(F)cc3)C(=O)c3cccc(Cl)c3)sc2c1
InChIInChI=1S/C22H15ClFN3OS/c1-14-5-10-19-20(11-14)29-22(26-19)27(21(28)16-3-2-4-17(23)12-16)25-13-15-6-8-18(24)9-7-15/h2-13H,1H3/b25-13+
InChIKeyHYLYEJSYOFMWRS-DHRITJCHSA-N
XLogP6.08
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.90
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944635
3-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44944443
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 44942686
N-[(E)-(4-bromophenyl)methylideneamino]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44943989
3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44942976
3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44944446
4-ethoxy-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944690
4-(dimethylamino)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44943298
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 44943514
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 7543493
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]naphthalene-1-carboxamide
CID 44943293
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide
CID 44942772

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide (CID 44944627) is 3-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide is Cc1ccc2nc(N(/N=C/c3ccc(F)cc3)C(=O)c3cccc(Cl)c3)sc2c1.
What is the InChIKey of 3-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is HYLYEJSYOFMWRS-DHRITJCHSA-N. The full InChI is InChI=1S/C22H15ClFN3OS/c1-14-5-10-19-20(11-14)29-22(26-19)27(21(28)16-3-2-4-17(23)12-16)25-13-15-6-8-18(24)9-7-15/h2-13H,1H3/b25-13+.
What are the key properties of 3-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
3-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 423.90 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 44944627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).