2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide

C25H17Cl2N5O4S — CID 19657702

IUPAC2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(Sc2ncccn2)c([N+](=O)[O-])c1)c1ccccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H17Cl2N5O4S/c26-18-8-7-17(20(27)13-18)15-36-22-5-2-1-4-19(22)24(33)31-30-14-16-6-9-23(21(12-16)32(34)35)37-25-28-10-3-11-29-25/h1-14H,15H2,(H,31,33)/b30-14+
InChIKeyVCOIXAZNLLRRCA-AMVVHIIESA-N
MW554.42 g/mol
LogP6.19
Rot. Bonds9

About 2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide

2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide (PubChem CID 19657702) has the molecular formula C25H17Cl2N5O4S and a molecular weight of 554.42 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide
PubChem CID19657702
Molecular FormulaC25H17Cl2N5O4S
Molecular Weight554.42 g/mol
Exact Mass553.04
IUPAC Name2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(Sc2ncccn2)c([N+](=O)[O-])c1)c1ccccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H17Cl2N5O4S/c26-18-8-7-17(20(27)13-18)15-36-22-5-2-1-4-19(22)24(33)31-30-14-16-6-9-23(21(12-16)32(34)35)37-25-28-10-3-11-29-25/h1-14H,15H2,(H,31,33)/b30-14+
InChIKeyVCOIXAZNLLRRCA-AMVVHIIESA-N
XLogP6.19
TPSA119.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.42
LogP ≤ 56.19
H-Bond Donors ≤ 51
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

2-[(2-chlorophenyl)methoxy]-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]benzamide
CID 19657462
2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 19657564
3,5-dimethoxy-N-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide
CID 4646980
2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-(4-pyrrolidin-1-ylphenyl)methylideneamino]benzamide
CID 19657691
N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[(2,4-dichlorophenyl)methoxy]benzamide
CID 19657531
N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-1H-indole-3-carboxamide
CID 6892795
2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 19657560
N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-propoxybenzamide
CID 4931391
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124553151
N-[(E)-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dichlorobenzamide
CID 126126526
N-[(Z)-[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylideneamino]benzamide
CID 126196239
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 75210800

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide?
The IUPAC name of 2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide (CID 19657702) is 2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide is O=C(N/N=C/c1ccc(Sc2ncccn2)c([N+](=O)[O-])c1)c1ccccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide?
The InChIKey is VCOIXAZNLLRRCA-AMVVHIIESA-N. The full InChI is InChI=1S/C25H17Cl2N5O4S/c26-18-8-7-17(20(27)13-18)15-36-22-5-2-1-4-19(22)24(33)31-30-14-16-6-9-23(21(12-16)32(34)35)37-25-28-10-3-11-29-25/h1-14H,15H2,(H,31,33)/b30-14+.
What are the key properties of 2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide?
2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide has a molecular weight of 554.42 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide is sourced from PubChem (CID 19657702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).