N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3-(trifluoromethyl)benzamide

C20H11F4N3O2S — CID 44943088

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3-(trifluoromethyl)benzamide
SMILESO=C(c1cccc(C(F)(F)F)c1)N(/N=C/c1ccco1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C20H11F4N3O2S/c21-14-6-7-16-17(10-14)30-19(26-16)27(25-11-15-5-2-8-29-15)18(28)12-3-1-4-13(9-12)20(22,23)24/h1-11H/b25-11+
InChIKeyUTKRWFQNYVPALC-OPEKNORGSA-N
MW433.39 g/mol
LogP5.73
Rot. Bonds4

About N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3-(trifluoromethyl)benzamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3-(trifluoromethyl)benzamide (PubChem CID 44943088) has the molecular formula C20H11F4N3O2S and a molecular weight of 433.39 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3-(trifluoromethyl)benzamide
PubChem CID44943088
Molecular FormulaC20H11F4N3O2S
Molecular Weight433.39 g/mol
Exact Mass433.05
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3-(trifluoromethyl)benzamide
SMILESO=C(c1cccc(C(F)(F)F)c1)N(/N=C/c1ccco1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C20H11F4N3O2S/c21-14-6-7-16-17(10-14)30-19(26-16)27(25-11-15-5-2-8-29-15)18(28)12-3-1-4-13(9-12)20(22,23)24/h1-11H/b25-11+
InChIKeyUTKRWFQNYVPALC-OPEKNORGSA-N
XLogP5.73
TPSA58.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.39
LogP ≤ 55.73
H-Bond Donors ≤ 50
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

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]benzamide
CID 7543438
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 44942717
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3,5-dinitrobenzamide
CID 44943129
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3,5-dimethoxybenzamide
CID 44943073
3-fluoro-N-[(Z)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7543649
5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]thiophene-2-carboxamide
CID 7543466
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 44943643
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 44942028
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3-(4-nitrophenyl)prop-2-enamide
CID 44943099
N-[(E)-furan-2-ylmethylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide
CID 44944340
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 44941859
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]furan-2-carboxamide
CID 7543519

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3-(trifluoromethyl)benzamide (CID 44943088) is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3-(trifluoromethyl)benzamide is O=C(c1cccc(C(F)(F)F)c1)N(/N=C/c1ccco1)c1nc2ccc(F)cc2s1.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3-(trifluoromethyl)benzamide?
The InChIKey is UTKRWFQNYVPALC-OPEKNORGSA-N. The full InChI is InChI=1S/C20H11F4N3O2S/c21-14-6-7-16-17(10-14)30-19(26-16)27(25-11-15-5-2-8-29-15)18(28)12-3-1-4-13(9-12)20(22,23)24/h1-11H/b25-11+.
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3-(trifluoromethyl)benzamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3-(trifluoromethyl)benzamide has a molecular weight of 433.39 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 44943088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).