N-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-4-nitrobenzamide

C19H12N4O4S — CID 9014926

IUPACN-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-4-nitrobenzamide
SMILESO=C(N/N=C\c1ccc(-c2nc3ccccc3s2)o1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H12N4O4S/c24-18(12-5-7-13(8-6-12)23(25)26)22-20-11-14-9-10-16(27-14)19-21-15-3-1-2-4-17(15)28-19/h1-11H,(H,22,24)/b20-11-
InChIKeyMEGQQUYLIPCRHU-JAIQZWGSSA-N
MW392.40 g/mol
LogP4.23
Rot. Bonds5

About N-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-4-nitrobenzamide

N-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-4-nitrobenzamide (PubChem CID 9014926) has the molecular formula C19H12N4O4S and a molecular weight of 392.40 g/mol. Its IUPAC name is N-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-4-nitrobenzamide
PubChem CID9014926
Molecular FormulaC19H12N4O4S
Molecular Weight392.40 g/mol
Exact Mass392.06
IUPAC NameN-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-4-nitrobenzamide
SMILESO=C(N/N=C\c1ccc(-c2nc3ccccc3s2)o1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H12N4O4S/c24-18(12-5-7-13(8-6-12)23(25)26)22-20-11-14-9-10-16(27-14)19-21-15-3-1-2-4-17(15)28-19/h1-11H,(H,22,24)/b20-11-
InChIKeyMEGQQUYLIPCRHU-JAIQZWGSSA-N
XLogP4.23
TPSA110.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 54.23
H-Bond Donors ≤ 51
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-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-3,4-dimethoxybenzamide
CID 9232631
N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 5333131
N-[(Z)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-4-nitrobenzamide
CID 5433274
N-[(E)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide
CID 46502215
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 4675457
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
N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pyridine-3-carboxamide
CID 5414471
2-[5-[(Z)-(benzoylhydrazinylidene)methyl]furan-2-yl]-5-nitrobenzoic acid
CID 126145602
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-nitrobenzamide
CID 2756593
N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-propan-2-yloxybenzamide
CID 9215771
N-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide
CID 9121360

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-4-nitrobenzamide (CID 9014926) is N-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-4-nitrobenzamide is O=C(N/N=C\c1ccc(-c2nc3ccccc3s2)o1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-4-nitrobenzamide?
The InChIKey is MEGQQUYLIPCRHU-JAIQZWGSSA-N. The full InChI is InChI=1S/C19H12N4O4S/c24-18(12-5-7-13(8-6-12)23(25)26)22-20-11-14-9-10-16(27-14)19-21-15-3-1-2-4-17(15)28-19/h1-11H,(H,22,24)/b20-11-.
What are the key properties of N-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-4-nitrobenzamide?
N-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-4-nitrobenzamide has a molecular weight of 392.40 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 9014926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).