(E)-N-[4-(9-chloro-7-nitroacridin-2-yl)-1,3-thiazol-2-yl]-1-(3-nitrophenyl)methanimine

C23H12ClN5O4S — CID 25019254

IUPAC(E)-N-[4-(9-chloro-7-nitroacridin-2-yl)-1,3-thiazol-2-yl]-1-(3-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1cccc(/C=N/c2nc(-c3ccc4nc5ccc([N+](=O)[O-])cc5c(Cl)c4c3)cs2)c1
InChIInChI=1S/C23H12ClN5O4S/c24-22-17-9-14(4-6-19(17)26-20-7-5-16(29(32)33)10-18(20)22)21-12-34-23(27-21)25-11-13-2-1-3-15(8-13)28(30)31/h1-12H/b25-11+
InChIKeyJGSDAUSRXNPPAM-OPEKNORGSA-N
MW489.90 g/mol
LogP6.73
Rot. Bonds5

About (E)-N-[4-(9-chloro-7-nitroacridin-2-yl)-1,3-thiazol-2-yl]-1-(3-nitrophenyl)methanimine

(E)-N-[4-(9-chloro-7-nitroacridin-2-yl)-1,3-thiazol-2-yl]-1-(3-nitrophenyl)methanimine (PubChem CID 25019254) has the molecular formula C23H12ClN5O4S and a molecular weight of 489.90 g/mol. Its IUPAC name is (E)-N-[4-(9-chloro-7-nitroacridin-2-yl)-1,3-thiazol-2-yl]-1-(3-nitrophenyl)methanimine.

Molecular Properties

Compound Name(E)-N-[4-(9-chloro-7-nitroacridin-2-yl)-1,3-thiazol-2-yl]-1-(3-nitrophenyl)methanimine
PubChem CID25019254
Molecular FormulaC23H12ClN5O4S
Molecular Weight489.90 g/mol
Exact Mass489.03
IUPAC Name(E)-N-[4-(9-chloro-7-nitroacridin-2-yl)-1,3-thiazol-2-yl]-1-(3-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1cccc(/C=N/c2nc(-c3ccc4nc5ccc([N+](=O)[O-])cc5c(Cl)c4c3)cs2)c1
InChIInChI=1S/C23H12ClN5O4S/c24-22-17-9-14(4-6-19(17)26-20-7-5-16(29(32)33)10-18(20)22)21-12-34-23(27-21)25-11-13-2-1-3-15(8-13)28(30)31/h1-12H/b25-11+
InChIKeyJGSDAUSRXNPPAM-OPEKNORGSA-N
XLogP6.73
TPSA124.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.90
LogP ≤ 56.73
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-nitro-2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol
CID 135505166
5-[(E)-(3-nitrophenyl)methylideneamino]-1,3,4-thiadiazol-2-amine
CID 117059660
2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile
CID 4255074
6-hydroxy-5-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 135657621
N-(2,6-dichlorophenyl)-1-(3-nitrophenyl)methanimine
CID 927284
3-hydroxy-5,5-dimethyl-2-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]cyclohex-2-en-1-one chloride
CID 135450438
4-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]benzene-1,3-diol
CID 5137408
N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(3-nitrophenyl)methanimine
CID 1018484
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 110337726
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
3-chloro-N'-[N'-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamimidoyl]benzenecarboximidamide
CID 146709840
3-(3-nitrophenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4104426

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(9-chloro-7-nitroacridin-2-yl)-1,3-thiazol-2-yl]-1-(3-nitrophenyl)methanimine?
The IUPAC name of (E)-N-[4-(9-chloro-7-nitroacridin-2-yl)-1,3-thiazol-2-yl]-1-(3-nitrophenyl)methanimine (CID 25019254) is (E)-N-[4-(9-chloro-7-nitroacridin-2-yl)-1,3-thiazol-2-yl]-1-(3-nitrophenyl)methanimine.
What is the SMILES notation for (E)-N-[4-(9-chloro-7-nitroacridin-2-yl)-1,3-thiazol-2-yl]-1-(3-nitrophenyl)methanimine?
The canonical SMILES for (E)-N-[4-(9-chloro-7-nitroacridin-2-yl)-1,3-thiazol-2-yl]-1-(3-nitrophenyl)methanimine is O=[N+]([O-])c1cccc(/C=N/c2nc(-c3ccc4nc5ccc([N+](=O)[O-])cc5c(Cl)c4c3)cs2)c1.
What is the InChIKey of (E)-N-[4-(9-chloro-7-nitroacridin-2-yl)-1,3-thiazol-2-yl]-1-(3-nitrophenyl)methanimine?
The InChIKey is JGSDAUSRXNPPAM-OPEKNORGSA-N. The full InChI is InChI=1S/C23H12ClN5O4S/c24-22-17-9-14(4-6-19(17)26-20-7-5-16(29(32)33)10-18(20)22)21-12-34-23(27-21)25-11-13-2-1-3-15(8-13)28(30)31/h1-12H/b25-11+.
What are the key properties of (E)-N-[4-(9-chloro-7-nitroacridin-2-yl)-1,3-thiazol-2-yl]-1-(3-nitrophenyl)methanimine?
(E)-N-[4-(9-chloro-7-nitroacridin-2-yl)-1,3-thiazol-2-yl]-1-(3-nitrophenyl)methanimine has a molecular weight of 489.90 g/mol, XLogP of 6.73, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(9-chloro-7-nitroacridin-2-yl)-1,3-thiazol-2-yl]-1-(3-nitrophenyl)methanimine is sourced from PubChem (CID 25019254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).