N-[[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide

C28H18N6O4S — CID 2721148

IUPACN-[[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
SMILESO=C(NN=Cc1ccc(Sc2n[nH]c(-c3ccccc3)n2)c([N+](=O)[O-])c1)c1cc2c(ccc3ccccc32)o1
InChIInChI=1S/C28H18N6O4S/c35-27(24-15-21-20-9-5-4-6-18(20)11-12-23(21)38-24)32-29-16-17-10-13-25(22(14-17)34(36)37)39-28-30-26(31-33-28)19-7-2-1-3-8-19/h1-16H,(H,32,35)(H,30,31,33)
InChIKeyJPGUODKVCBINRX-UHFFFAOYSA-N
MW534.56 g/mol
LogP6.19
Rot. Bonds7

About N-[[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide

N-[[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide (PubChem CID 2721148) has the molecular formula C28H18N6O4S and a molecular weight of 534.56 g/mol. Its IUPAC name is N-[[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
PubChem CID2721148
Molecular FormulaC28H18N6O4S
Molecular Weight534.56 g/mol
Exact Mass534.11
IUPAC NameN-[[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
SMILESO=C(NN=Cc1ccc(Sc2n[nH]c(-c3ccccc3)n2)c([N+](=O)[O-])c1)c1cc2c(ccc3ccccc32)o1
InChIInChI=1S/C28H18N6O4S/c35-27(24-15-21-20-9-5-4-6-18(20)11-12-23(21)38-24)32-29-16-17-10-13-25(22(14-17)34(36)37)39-28-30-26(31-33-28)19-7-2-1-3-8-19/h1-16H,(H,32,35)(H,30,31,33)
InChIKeyJPGUODKVCBINRX-UHFFFAOYSA-N
XLogP6.19
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.56
LogP ≤ 56.19
H-Bond Donors ≤ 52
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

[(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]thiourea
CID 126198756
N-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 136665645
2-(2,4-dichlorophenoxy)-N-[(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]acetamide
CID 126199910
N-[(Z)-[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylideneamino]benzamide
CID 126196239
N-[(E)-benzylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 11995312
N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 6876331
2-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromo-6-nitrophenolate
CID 6876488
N-[(E)-(3-bromo-4-methylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 6876424
N-[(3-bromo-4-methylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 1003012
methyl 4-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]benzoate
CID 73254287
N-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 126217803
copper N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzo[e][1]benzofuran-2-carboxamide
CID 86575254

Frequently Asked Questions

What is the IUPAC name of N-[[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The IUPAC name of N-[[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide (CID 2721148) is N-[[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide.
What is the SMILES notation for N-[[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The canonical SMILES for N-[[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide is O=C(NN=Cc1ccc(Sc2n[nH]c(-c3ccccc3)n2)c([N+](=O)[O-])c1)c1cc2c(ccc3ccccc32)o1.
What is the InChIKey of N-[[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The InChIKey is JPGUODKVCBINRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N6O4S/c35-27(24-15-21-20-9-5-4-6-18(20)11-12-23(21)38-24)32-29-16-17-10-13-25(22(14-17)34(36)37)39-28-30-26(31-33-28)19-7-2-1-3-8-19/h1-16H,(H,32,35)(H,30,31,33).
What are the key properties of N-[[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
N-[[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide has a molecular weight of 534.56 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide is sourced from PubChem (CID 2721148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).