N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C24H18FN3O4S — CID 16822064

IUPACN-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1ccc2nc(N(/N=C/c3ccc(F)cc3)C(=O)c3ccc4c(c3)OCCO4)sc2c1
InChIInChI=1S/C24H18FN3O4S/c1-30-18-7-8-19-22(13-18)33-24(27-19)28(26-14-15-2-5-17(25)6-3-15)23(29)16-4-9-20-21(12-16)32-11-10-31-20/h2-9,12-14H,10-11H2,1H3/b26-14+
InChIKeyASHSBBUAOOPKLH-VULFUBBASA-N
MW463.49 g/mol
LogP4.90
Rot. Bonds5

About N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 16822064) has the molecular formula C24H18FN3O4S and a molecular weight of 463.49 g/mol. Its IUPAC name is N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID16822064
Molecular FormulaC24H18FN3O4S
Molecular Weight463.49 g/mol
Exact Mass463.10
IUPAC NameN-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1ccc2nc(N(/N=C/c3ccc(F)cc3)C(=O)c3ccc4c(c3)OCCO4)sc2c1
InChIInChI=1S/C24H18FN3O4S/c1-30-18-7-8-19-22(13-18)33-24(27-19)28(26-14-15-2-5-17(25)6-3-15)23(29)16-4-9-20-21(12-16)32-11-10-31-20/h2-9,12-14H,10-11H2,1H3/b26-14+
InChIKeyASHSBBUAOOPKLH-VULFUBBASA-N
XLogP4.90
TPSA73.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

N-[(E)-(4-fluorophenyl)methylideneamino]-3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 44945856
4-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 44945865
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 44943514
N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 44945861
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 44945936
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
CID 44943597
4-[bis(2-methylpropyl)sulfamoyl]-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 44945883
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
CID 44946020
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 44942697
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenoxybenzamide
CID 44946006
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylbenzamide
CID 44945943
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44943335

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 16822064) is N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is COc1ccc2nc(N(/N=C/c3ccc(F)cc3)C(=O)c3ccc4c(c3)OCCO4)sc2c1.
What is the InChIKey of N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is ASHSBBUAOOPKLH-VULFUBBASA-N. The full InChI is InChI=1S/C24H18FN3O4S/c1-30-18-7-8-19-22(13-18)33-24(27-19)28(26-14-15-2-5-17(25)6-3-15)23(29)16-4-9-20-21(12-16)32-11-10-31-20/h2-9,12-14H,10-11H2,1H3/b26-14+.
What are the key properties of N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 463.49 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 16822064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).