N-(1,3-benzothiazol-2-yl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide

C19H14FN3O3S — CID 7543351

IUPACN-(1,3-benzothiazol-2-yl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(C1=COCCO1)N(/N=C\c1ccc(F)cc1)c1nc2ccccc2s1
InChIInChI=1S/C19H14FN3O3S/c20-14-7-5-13(6-8-14)11-21-23(18(24)16-12-25-9-10-26-16)19-22-15-3-1-2-4-17(15)27-19/h1-8,11-12H,9-10H2/b21-11-
InChIKeyHLBGKNPLIPOXPM-NHDPSOOVSA-N
MW383.40 g/mol
LogP3.69
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide

N-(1,3-benzothiazol-2-yl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 7543351) has the molecular formula C19H14FN3O3S and a molecular weight of 383.40 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID7543351
Molecular FormulaC19H14FN3O3S
Molecular Weight383.40 g/mol
Exact Mass383.07
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(C1=COCCO1)N(/N=C\c1ccc(F)cc1)c1nc2ccccc2s1
InChIInChI=1S/C19H14FN3O3S/c20-14-7-5-13(6-8-14)11-21-23(18(24)16-12-25-9-10-26-16)19-22-15-3-1-2-4-17(15)27-19/h1-8,11-12H,9-10H2/b21-11-
InChIKeyHLBGKNPLIPOXPM-NHDPSOOVSA-N
XLogP3.69
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1,3-benzothiazole-2-carboxamide
CID 44942220
N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 7543583
4-benzoyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide
CID 44943433
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 7543685
N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 16822064
N-(1,3-benzothiazol-2-yl)-N-(benzylideneamino)acetamide
CID 7543215
3-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944627
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-4-phenylbenzamide
CID 44942197
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-2-oxochromene-3-carboxamide
CID 44943461
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]naphthalene-2-carboxamide
CID 44943389
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 44942692
N-[(E)-benzylideneamino]-5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 44942714

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 7543351) is N-(1,3-benzothiazol-2-yl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide is O=C(C1=COCCO1)N(/N=C\c1ccc(F)cc1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is HLBGKNPLIPOXPM-NHDPSOOVSA-N. The full InChI is InChI=1S/C19H14FN3O3S/c20-14-7-5-13(6-8-14)11-21-23(18(24)16-12-25-9-10-26-16)19-22-15-3-1-2-4-17(15)27-19/h1-8,11-12H,9-10H2/b21-11-.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-(1,3-benzothiazol-2-yl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 383.40 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 7543351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).