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

C19H10FN5O6S — CID 44943129

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3,5-dinitrobenzamide
SMILESO=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N(/N=C/c1ccco1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C19H10FN5O6S/c20-12-3-4-16-17(8-12)32-19(22-16)23(21-10-15-2-1-5-31-15)18(26)11-6-13(24(27)28)9-14(7-11)25(29)30/h1-10H/b21-10+
InChIKeyXVQFVPIOTXDOJG-UFFVCSGVSA-N
MW455.38 g/mol
LogP4.53
Rot. Bonds6

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

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3,5-dinitrobenzamide (PubChem CID 44943129) has the molecular formula C19H10FN5O6S and a molecular weight of 455.38 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3,5-dinitrobenzamide
PubChem CID44943129
Molecular FormulaC19H10FN5O6S
Molecular Weight455.38 g/mol
Exact Mass455.03
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3,5-dinitrobenzamide
SMILESO=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N(/N=C/c1ccco1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C19H10FN5O6S/c20-12-3-4-16-17(8-12)32-19(22-16)23(21-10-15-2-1-5-31-15)18(26)11-6-13(24(27)28)9-14(7-11)25(29)30/h1-10H/b21-10+
InChIKeyXVQFVPIOTXDOJG-UFFVCSGVSA-N
XLogP4.53
TPSA144.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3-(4-nitrophenyl)prop-2-enamide
CID 44943099
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3,5-dimethoxybenzamide
CID 44943073
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3-(trifluoromethyl)benzamide
CID 44943088
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]furan-2-carboxamide
CID 7543519
5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]thiophene-2-carboxamide
CID 7543466
4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 44943712
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-[(E)-(4-nitrophenyl)methylideneamino]naphthalene-2-carboxamide
CID 44943389
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
CID 44943806
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzothiazole-6-carboxamide
CID 44943789
4-(dimethylamino)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44943392

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3,5-dinitrobenzamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3,5-dinitrobenzamide (CID 44943129) is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3,5-dinitrobenzamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3,5-dinitrobenzamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3,5-dinitrobenzamide is O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])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]-3,5-dinitrobenzamide?
The InChIKey is XVQFVPIOTXDOJG-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H10FN5O6S/c20-12-3-4-16-17(8-12)32-19(22-16)23(21-10-15-2-1-5-31-15)18(26)11-6-13(24(27)28)9-14(7-11)25(29)30/h1-10H/b21-10+.
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3,5-dinitrobenzamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3,5-dinitrobenzamide has a molecular weight of 455.38 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 9 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-dinitrobenzamide is sourced from PubChem (CID 44943129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).