N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3,5-dimethoxybenzamide

C21H16FN3O4S — CID 44943073

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N(/N=C/c2ccco2)c2nc3ccc(F)cc3s2)c1
InChIInChI=1S/C21H16FN3O4S/c1-27-16-8-13(9-17(11-16)28-2)20(26)25(23-12-15-4-3-7-29-15)21-24-18-6-5-14(22)10-19(18)30-21/h3-12H,1-2H3/b23-12+
InChIKeyOCXIFHYNDFZTOP-FSJBWODESA-N
MW425.44 g/mol
LogP4.73
Rot. Bonds6

About N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3,5-dimethoxybenzamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3,5-dimethoxybenzamide (PubChem CID 44943073) has the molecular formula C21H16FN3O4S and a molecular weight of 425.44 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3,5-dimethoxybenzamide
PubChem CID44943073
Molecular FormulaC21H16FN3O4S
Molecular Weight425.44 g/mol
Exact Mass425.08
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N(/N=C/c2ccco2)c2nc3ccc(F)cc3s2)c1
InChIInChI=1S/C21H16FN3O4S/c1-27-16-8-13(9-17(11-16)28-2)20(26)25(23-12-15-4-3-7-29-15)21-24-18-6-5-14(22)10-19(18)30-21/h3-12H,1-2H3/b23-12+
InChIKeyOCXIFHYNDFZTOP-FSJBWODESA-N
XLogP4.73
TPSA77.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.73
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

3-fluoro-N-[(Z)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7543649
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)-3,5-dimethoxybenzamide
CID 44942699
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-(trifluoromethyl)benzamide
CID 44943088
N-[(Z)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 7543637
4-chloro-N-[(Z)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7543643
5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]thiophene-2-carboxamide
CID 7543466
N-[(E)-(4-fluorophenyl)methylideneamino]-3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 44945856
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3,4,5-trimethoxybenzamide
CID 44941819
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 44942697
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 44943514

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3,5-dimethoxybenzamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3,5-dimethoxybenzamide (CID 44943073) is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3,5-dimethoxybenzamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)N(/N=C/c2ccco2)c2nc3ccc(F)cc3s2)c1.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3,5-dimethoxybenzamide?
The InChIKey is OCXIFHYNDFZTOP-FSJBWODESA-N. The full InChI is InChI=1S/C21H16FN3O4S/c1-27-16-8-13(9-17(11-16)28-2)20(26)25(23-12-15-4-3-7-29-15)21-24-18-6-5-14(22)10-19(18)30-21/h3-12H,1-2H3/b23-12+.
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3,5-dimethoxybenzamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3,5-dimethoxybenzamide has a molecular weight of 425.44 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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]-3,5-dimethoxybenzamide is sourced from PubChem (CID 44943073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).