N-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-4-nitroaniline

C20H18N4O3S — CID 6215674

IUPACN-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C\C2=C(Sc3nc4ccccc4o3)CCCC2)cc1
InChIInChI=1S/C20H18N4O3S/c25-24(26)16-11-9-15(10-12-16)23-21-13-14-5-1-4-8-19(14)28-20-22-17-6-2-3-7-18(17)27-20/h2-3,6-7,9-13,23H,1,4-5,8H2/b21-13-
InChIKeyAETNYAKHMBXEPL-BKUYFWCQSA-N
MW394.46 g/mol
LogP5.75
Rot. Bonds6

About N-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-4-nitroaniline

N-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-4-nitroaniline (PubChem CID 6215674) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is N-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-4-nitroaniline.

Molecular Properties

Compound NameN-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-4-nitroaniline
PubChem CID6215674
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC NameN-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C\C2=C(Sc3nc4ccccc4o3)CCCC2)cc1
InChIInChI=1S/C20H18N4O3S/c25-24(26)16-11-9-15(10-12-16)23-21-13-14-5-1-4-8-19(14)28-20-22-17-6-2-3-7-18(17)27-20/h2-3,6-7,9-13,23H,1,4-5,8H2/b21-13-
InChIKeyAETNYAKHMBXEPL-BKUYFWCQSA-N
XLogP5.75
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.46
LogP ≤ 55.75
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-[(E)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-4-fluorobenzamide
CID 6900830
N-[(Z)-(3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-amine
CID 122707156
2-[(Z)-(1,3-benzoxazol-2-ylhydrazinylidene)methyl]-4-nitrophenol
CID 137165787
N-[(E)-benzylideneamino]-4-nitroaniline
CID 6436771
3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]-1H-quinoxalin-2-one
CID 135778352
[3-(1,3-benzoxazol-2-ylsulfanyl)-2-nitrophenyl]hydrazine
CID 80924012
3-(4-nitrophenyl)-1,4-benzoxazin-2-one
CID 139215522
N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine
CID 155545055
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enoic acid
CID 8705629
N-(naphthalen-2-ylmethylideneamino)-4-nitroaniline
CID 4505951
2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-benzoxazole
CID 5377707
2-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 90643696

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-4-nitroaniline?
The IUPAC name of N-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-4-nitroaniline (CID 6215674) is N-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-4-nitroaniline.
What is the SMILES notation for N-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-4-nitroaniline?
The canonical SMILES for N-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-4-nitroaniline is O=[N+]([O-])c1ccc(N/N=C\C2=C(Sc3nc4ccccc4o3)CCCC2)cc1.
What is the InChIKey of N-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-4-nitroaniline?
The InChIKey is AETNYAKHMBXEPL-BKUYFWCQSA-N. The full InChI is InChI=1S/C20H18N4O3S/c25-24(26)16-11-9-15(10-12-16)23-21-13-14-5-1-4-8-19(14)28-20-22-17-6-2-3-7-18(17)27-20/h2-3,6-7,9-13,23H,1,4-5,8H2/b21-13-.
What are the key properties of N-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-4-nitroaniline?
N-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-4-nitroaniline has a molecular weight of 394.46 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-4-nitroaniline is sourced from PubChem (CID 6215674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).