4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine

C21H14N6O4S — CID 23939298

IUPAC4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine
SMILESO=[N+]([O-])c1ccc(C=Nn2c(-c3ccc([N+](=O)[O-])cc3)cs/c2=N\c2cccnc2)cc1
InChIInChI=1S/C21H14N6O4S/c28-26(29)18-7-3-15(4-8-18)12-23-25-20(16-5-9-19(10-6-16)27(30)31)14-32-21(25)24-17-2-1-11-22-13-17/h1-14H/b23-12?,24-21-
InChIKeyBYNHDIMIUNAKLU-XPNISKNYSA-N
MW446.45 g/mol
LogP4.54
Rot. Bonds6

About 4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine

4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine (PubChem CID 23939298) has the molecular formula C21H14N6O4S and a molecular weight of 446.45 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine
PubChem CID23939298
Molecular FormulaC21H14N6O4S
Molecular Weight446.45 g/mol
Exact Mass446.08
IUPAC Name4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine
SMILESO=[N+]([O-])c1ccc(C=Nn2c(-c3ccc([N+](=O)[O-])cc3)cs/c2=N\c2cccnc2)cc1
InChIInChI=1S/C21H14N6O4S/c28-26(29)18-7-3-15(4-8-18)12-23-25-20(16-5-9-19(10-6-16)27(30)31)14-32-21(25)24-17-2-1-11-22-13-17/h1-14H/b23-12?,24-21-
InChIKeyBYNHDIMIUNAKLU-XPNISKNYSA-N
XLogP4.54
TPSA128.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 54.54
H-Bond Donors ≤ 50
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

3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-4-(4-nitrophenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine
CID 23799110
N-methyl-4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine
CID 23850330
4-methyl-3-[(5-nitrofuran-2-yl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine
CID 23736449
3-(3,3-diphenylpropyl)-4-(4-nitrophenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine
CID 23740403
4-naphthalen-1-yl-3-[(5-nitrofuran-2-yl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine
CID 23827471
4-(1-benzofuran-2-yl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine
CID 23883507
N-(3,4-dichlorophenyl)-4-(4-nitrophenyl)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine
CID 135847481
3-(1H-indol-3-ylmethylideneamino)-4-(4-phenylphenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine
CID 135848383
3-[(5-nitrofuran-2-yl)methylideneamino]-N,4-diphenyl-1,3-thiazol-2-imine
CID 23908093
4-[[4-(4-fluorophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135840428
2,4-dibromo-6-[[4-(4-fluorophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135677971
4-(1-benzofuran-2-yl)-3-[(4-ethylphenyl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine
CID 23875494

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine?
The IUPAC name of 4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine (CID 23939298) is 4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine?
The canonical SMILES for 4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine is O=[N+]([O-])c1ccc(C=Nn2c(-c3ccc([N+](=O)[O-])cc3)cs/c2=N\c2cccnc2)cc1.
What is the InChIKey of 4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine?
The InChIKey is BYNHDIMIUNAKLU-XPNISKNYSA-N. The full InChI is InChI=1S/C21H14N6O4S/c28-26(29)18-7-3-15(4-8-18)12-23-25-20(16-5-9-19(10-6-16)27(30)31)14-32-21(25)24-17-2-1-11-22-13-17/h1-14H/b23-12?,24-21-.
What are the key properties of 4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine?
4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine has a molecular weight of 446.45 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 23939298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).