N-[[5-(diethylamino)-4-(2-nitrophenyl)sulfanylfuran-2-yl]methylideneamino]-3-nitrobenzamide

C22H21N5O6S — CID 71902598

IUPACN-[[5-(diethylamino)-4-(2-nitrophenyl)sulfanylfuran-2-yl]methylideneamino]-3-nitrobenzamide
SMILESCCN(CC)c1oc(C=NNC(=O)c2cccc([N+](=O)[O-])c2)cc1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H21N5O6S/c1-3-25(4-2)22-20(34-19-11-6-5-10-18(19)27(31)32)13-17(33-22)14-23-24-21(28)15-8-7-9-16(12-15)26(29)30/h5-14H,3-4H2,1-2H3,(H,24,28)
InChIKeyBGHSVBLTWHOTQV-UHFFFAOYSA-N
MW483.51 g/mol
LogP4.86
Rot. Bonds10

About N-[[5-(diethylamino)-4-(2-nitrophenyl)sulfanylfuran-2-yl]methylideneamino]-3-nitrobenzamide

N-[[5-(diethylamino)-4-(2-nitrophenyl)sulfanylfuran-2-yl]methylideneamino]-3-nitrobenzamide (PubChem CID 71902598) has the molecular formula C22H21N5O6S and a molecular weight of 483.51 g/mol. Its IUPAC name is N-[[5-(diethylamino)-4-(2-nitrophenyl)sulfanylfuran-2-yl]methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[5-(diethylamino)-4-(2-nitrophenyl)sulfanylfuran-2-yl]methylideneamino]-3-nitrobenzamide
PubChem CID71902598
Molecular FormulaC22H21N5O6S
Molecular Weight483.51 g/mol
Exact Mass483.12
IUPAC NameN-[[5-(diethylamino)-4-(2-nitrophenyl)sulfanylfuran-2-yl]methylideneamino]-3-nitrobenzamide
SMILESCCN(CC)c1oc(C=NNC(=O)c2cccc([N+](=O)[O-])c2)cc1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H21N5O6S/c1-3-25(4-2)22-20(34-19-11-6-5-10-18(19)27(31)32)13-17(33-22)14-23-24-21(28)15-8-7-9-16(12-15)26(29)30/h5-14H,3-4H2,1-2H3,(H,24,28)
InChIKeyBGHSVBLTWHOTQV-UHFFFAOYSA-N
XLogP4.86
TPSA144.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 54.86
H-Bond Donors ≤ 51
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-[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]-3-nitrobenzamide
CID 91991410
3-bromo-N-[[2-(diethylamino)-5-nitrophenyl]methylideneamino]benzamide
CID 4052966
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136912782
N-[(Z)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-3-nitrobenzamide
CID 7635577
N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-nitrobenzamide
CID 126104489
3-nitro-N-[(Z)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 6305635
N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-3-nitrobenzamide
CID 6865590
N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-nitrobenzamide
CID 136712209
3-nitro-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]benzamide
CID 5406628
N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-nitrobenzamide
CID 5440764
3-nitro-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]benzamide
CID 6882593
3-nitro-N-[(Z)-(4-pentoxyphenyl)methylideneamino]benzamide
CID 7676203

Frequently Asked Questions

What is the IUPAC name of N-[[5-(diethylamino)-4-(2-nitrophenyl)sulfanylfuran-2-yl]methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[[5-(diethylamino)-4-(2-nitrophenyl)sulfanylfuran-2-yl]methylideneamino]-3-nitrobenzamide (CID 71902598) is N-[[5-(diethylamino)-4-(2-nitrophenyl)sulfanylfuran-2-yl]methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[[5-(diethylamino)-4-(2-nitrophenyl)sulfanylfuran-2-yl]methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[[5-(diethylamino)-4-(2-nitrophenyl)sulfanylfuran-2-yl]methylideneamino]-3-nitrobenzamide is CCN(CC)c1oc(C=NNC(=O)c2cccc([N+](=O)[O-])c2)cc1Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[[5-(diethylamino)-4-(2-nitrophenyl)sulfanylfuran-2-yl]methylideneamino]-3-nitrobenzamide?
The InChIKey is BGHSVBLTWHOTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O6S/c1-3-25(4-2)22-20(34-19-11-6-5-10-18(19)27(31)32)13-17(33-22)14-23-24-21(28)15-8-7-9-16(12-15)26(29)30/h5-14H,3-4H2,1-2H3,(H,24,28).
What are the key properties of N-[[5-(diethylamino)-4-(2-nitrophenyl)sulfanylfuran-2-yl]methylideneamino]-3-nitrobenzamide?
N-[[5-(diethylamino)-4-(2-nitrophenyl)sulfanylfuran-2-yl]methylideneamino]-3-nitrobenzamide has a molecular weight of 483.51 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(diethylamino)-4-(2-nitrophenyl)sulfanylfuran-2-yl]methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 71902598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).