2-(4-chlorophenoxy)-N-[(E)-[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]acetamide

C26H17ClF3N5O4S — CID 126126404

IUPAC2-(4-chlorophenoxy)-N-[(E)-[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]acetamide
SMILESO=C(COc1ccc(Cl)cc1)N/N=C/c1ccc(Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C26H17ClF3N5O4S/c27-18-7-9-19(10-8-18)39-15-24(36)34-31-14-16-6-11-22(21(12-16)35(37)38)40-25-32-20(17-4-2-1-3-5-17)13-23(33-25)26(28,29)30/h1-14H,15H2,(H,34,36)/b31-14+
InChIKeyVAUOBABWODLOTK-XAZZYMPDSA-N
MW587.97 g/mol
LogP6.40
Rot. Bonds9

About 2-(4-chlorophenoxy)-N-[(E)-[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]acetamide

2-(4-chlorophenoxy)-N-[(E)-[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]acetamide (PubChem CID 126126404) has the molecular formula C26H17ClF3N5O4S and a molecular weight of 587.97 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[(E)-[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[(E)-[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]acetamide
PubChem CID126126404
Molecular FormulaC26H17ClF3N5O4S
Molecular Weight587.97 g/mol
Exact Mass587.06
IUPAC Name2-(4-chlorophenoxy)-N-[(E)-[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]acetamide
SMILESO=C(COc1ccc(Cl)cc1)N/N=C/c1ccc(Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C26H17ClF3N5O4S/c27-18-7-9-19(10-8-18)39-15-24(36)34-31-14-16-6-11-22(21(12-16)35(37)38)40-25-32-20(17-4-2-1-3-5-17)13-23(33-25)26(28,29)30/h1-14H,15H2,(H,34,36)/b31-14+
InChIKeyVAUOBABWODLOTK-XAZZYMPDSA-N
XLogP6.40
TPSA119.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.97
LogP ≤ 56.40
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-(2,4-dichlorophenoxy)-N-[(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]acetamide
CID 126199910
N-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenoxyacetamide
CID 3430355
2-(4-chlorophenoxy)-N-[(Z)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]acetamide
CID 9257149
2-(4-chlorophenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 6870633
N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-phenoxyacetamide
CID 136699135
N-(3-chlorophenyl)-1-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methanimine
CID 126118582
N-benzyl-2-[[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126124724
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-phenoxyacetamide
CID 19165668
N-[(E)-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 126125955
N-[(Z)-(4-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 6002004
N-[(E)-naphthalen-2-ylmethylideneamino]-2-(4-nitrophenoxy)acetamide
CID 6896409
N-[(Z)-naphthalen-2-ylmethylideneamino]-2-(4-nitrophenoxy)acetamide
CID 5414565

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[(E)-[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[(E)-[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]acetamide (CID 126126404) is 2-(4-chlorophenoxy)-N-[(E)-[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[(E)-[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[(E)-[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]acetamide is O=C(COc1ccc(Cl)cc1)N/N=C/c1ccc(Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[(E)-[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]acetamide?
The InChIKey is VAUOBABWODLOTK-XAZZYMPDSA-N. The full InChI is InChI=1S/C26H17ClF3N5O4S/c27-18-7-9-19(10-8-18)39-15-24(36)34-31-14-16-6-11-22(21(12-16)35(37)38)40-25-32-20(17-4-2-1-3-5-17)13-23(33-25)26(28,29)30/h1-14H,15H2,(H,34,36)/b31-14+.
What are the key properties of 2-(4-chlorophenoxy)-N-[(E)-[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]acetamide?
2-(4-chlorophenoxy)-N-[(E)-[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]acetamide has a molecular weight of 587.97 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[(E)-[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]acetamide is sourced from PubChem (CID 126126404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).