N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide

C20H13FN4O4S — CID 44944654

IUPACN-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
SMILESCc1ccc2nc(N(/N=C/c3ccc(F)cc3)C(=O)c3ccc([N+](=O)[O-])o3)sc2c1
InChIInChI=1S/C20H13FN4O4S/c1-12-2-7-15-17(10-12)30-20(23-15)24(22-11-13-3-5-14(21)6-4-13)19(26)16-8-9-18(29-16)25(27)28/h2-11H,1H3/b22-11+
InChIKeyNQRSIJKZGUNVCX-SSDVNMTOSA-N
MW424.41 g/mol
LogP4.93
Rot. Bonds5

About N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide

N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide (PubChem CID 44944654) has the molecular formula C20H13FN4O4S and a molecular weight of 424.41 g/mol. Its IUPAC name is N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
PubChem CID44944654
Molecular FormulaC20H13FN4O4S
Molecular Weight424.41 g/mol
Exact Mass424.06
IUPAC NameN-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
SMILESCc1ccc2nc(N(/N=C/c3ccc(F)cc3)C(=O)c3ccc([N+](=O)[O-])o3)sc2c1
InChIInChI=1S/C20H13FN4O4S/c1-12-2-7-15-17(10-12)30-20(23-15)24(22-11-13-3-5-14(21)6-4-13)19(26)16-8-9-18(29-16)25(27)28/h2-11H,1H3/b22-11+
InChIKeyNQRSIJKZGUNVCX-SSDVNMTOSA-N
XLogP4.93
TPSA101.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-nitrofuran-2-carboxamide
CID 44944462
4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 44943712
N-(6-methyl-1,3-benzothiazol-2-yl)-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44944532
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]furan-2-carboxamide
CID 7543519
3-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944627
N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-nitrothiophene-2-carboxamide
CID 44944458
3-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944635
3-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44944443
3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44944566
N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-4-phenoxybenzamide
CID 44944981
4-ethoxy-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944690
N-(6-bromo-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 44942579

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide (CID 44944654) is N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide is Cc1ccc2nc(N(/N=C/c3ccc(F)cc3)C(=O)c3ccc([N+](=O)[O-])o3)sc2c1.
What is the InChIKey of N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide?
The InChIKey is NQRSIJKZGUNVCX-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H13FN4O4S/c1-12-2-7-15-17(10-12)30-20(23-15)24(22-11-13-3-5-14(21)6-4-13)19(26)16-8-9-18(29-16)25(27)28/h2-11H,1H3/b22-11+.
What are the key properties of N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide?
N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide has a molecular weight of 424.41 g/mol, XLogP of 4.93, 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-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 44944654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).