N-[(E)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide

C19H12N4O4S2 — CID 46502215

IUPACN-[(E)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(Sc2nc3ccc([N+](=O)[O-])cc3s2)o1)c1ccccc1
InChIInChI=1S/C19H12N4O4S2/c24-18(12-4-2-1-3-5-12)22-20-11-14-7-9-17(27-14)29-19-21-15-8-6-13(23(25)26)10-16(15)28-19/h1-11H,(H,22,24)/b20-11+
InChIKeyMDZOBBHLBJMRLI-RGVLZGJSSA-N
MW424.46 g/mol
LogP4.71
Rot. Bonds6

About N-[(E)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide

N-[(E)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide (PubChem CID 46502215) has the molecular formula C19H12N4O4S2 and a molecular weight of 424.46 g/mol. Its IUPAC name is N-[(E)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide.

Molecular Properties

Compound NameN-[(E)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide
PubChem CID46502215
Molecular FormulaC19H12N4O4S2
Molecular Weight424.46 g/mol
Exact Mass424.03
IUPAC NameN-[(E)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(Sc2nc3ccc([N+](=O)[O-])cc3s2)o1)c1ccccc1
InChIInChI=1S/C19H12N4O4S2/c24-18(12-4-2-1-3-5-12)22-20-11-14-7-9-17(27-14)29-19-21-15-8-6-13(23(25)26)10-16(15)28-19/h1-11H,(H,22,24)/b20-11+
InChIKeyMDZOBBHLBJMRLI-RGVLZGJSSA-N
XLogP4.71
TPSA110.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2,4-dichloro-N-[(Z)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide
CID 6040520
2-(4-methylphenoxy)-N-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]acetamide
CID 4623499
3-acetamido-N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]benzamide
CID 4650922
N-[(Z)-[5-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]furan-2-yl]methylideneamino]-4-methoxybenzamide
CID 124529566
N-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-4-nitrobenzamide
CID 9014926
N-[(Z)-(5-phenylsulfanylfuran-2-yl)methylideneamino]benzamide
CID 94845215
N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 5333131
N,N-diethyl-4-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]aniline
CID 3645451
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 6196621
N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 7368852
2-[5-[(Z)-(benzoylhydrazinylidene)methyl]furan-2-yl]-5-nitrobenzoic acid
CID 126145602
N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 569827

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide?
The IUPAC name of N-[(E)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide (CID 46502215) is N-[(E)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide.
What is the SMILES notation for N-[(E)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide?
The canonical SMILES for N-[(E)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide is O=C(N/N=C/c1ccc(Sc2nc3ccc([N+](=O)[O-])cc3s2)o1)c1ccccc1.
What is the InChIKey of N-[(E)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide?
The InChIKey is MDZOBBHLBJMRLI-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H12N4O4S2/c24-18(12-4-2-1-3-5-12)22-20-11-14-7-9-17(27-14)29-19-21-15-8-6-13(23(25)26)10-16(15)28-19/h1-11H,(H,22,24)/b20-11+.
What are the key properties of N-[(E)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide?
N-[(E)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide has a molecular weight of 424.46 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide is sourced from PubChem (CID 46502215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).