2,4-dichloro-N-[(E)-[2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-5-nitrophenyl]methylideneamino]benzamide

C30H19Cl2N5O3S — CID 126117727

IUPAC2,4-dichloro-N-[(E)-[2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-5-nitrophenyl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])ccc1Sc1nc(-c2ccccc2)cc(-c2ccccc2)n1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C30H19Cl2N5O3S/c31-22-11-13-24(25(32)16-22)29(38)36-33-18-21-15-23(37(39)40)12-14-28(21)41-30-34-26(19-7-3-1-4-8-19)17-27(35-30)20-9-5-2-6-10-20/h1-18H,(H,36,38)/b33-18+
InChIKeyCMBQDMYCXOTEIH-DPNNOFEESA-N
MW600.49 g/mol
LogP7.94
Rot. Bonds8

About 2,4-dichloro-N-[(E)-[2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-5-nitrophenyl]methylideneamino]benzamide

2,4-dichloro-N-[(E)-[2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-5-nitrophenyl]methylideneamino]benzamide (PubChem CID 126117727) has the molecular formula C30H19Cl2N5O3S and a molecular weight of 600.49 g/mol. Its IUPAC name is 2,4-dichloro-N-[(E)-[2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-5-nitrophenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(E)-[2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-5-nitrophenyl]methylideneamino]benzamide
PubChem CID126117727
Molecular FormulaC30H19Cl2N5O3S
Molecular Weight600.49 g/mol
Exact Mass599.06
IUPAC Name2,4-dichloro-N-[(E)-[2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-5-nitrophenyl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])ccc1Sc1nc(-c2ccccc2)cc(-c2ccccc2)n1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C30H19Cl2N5O3S/c31-22-11-13-24(25(32)16-22)29(38)36-33-18-21-15-23(37(39)40)12-14-28(21)41-30-34-26(19-7-3-1-4-8-19)17-27(35-30)20-9-5-2-6-10-20/h1-18H,(H,36,38)/b33-18+
InChIKeyCMBQDMYCXOTEIH-DPNNOFEESA-N
XLogP7.94
TPSA110.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.49
LogP ≤ 57.94
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'}

Analyze 2,4-dichloro-N-[(E)-[2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-5-nitrophenyl]methylideneamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-[2-(2-acetamidophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-2,4-dichlorobenzamide
CID 126123731
2,4-dichloro-N-[(2-chloro-5-nitrophenyl)methylideneamino]benzamide
CID 4507805
2-chloro-N-[(2-fluorophenyl)methylideneamino]-4-nitrobenzamide
CID 4520200
4-acetamido-N-[(E)-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]benzamide
CID 126373267
2,4-dichloro-N-[(2-nitrophenyl)methylideneamino]benzamide
CID 774246
2-chloro-N-[(E)-naphthalen-1-ylmethylideneamino]-4-nitrobenzamide
CID 5334573
2,4-dichloro-N-[(Z)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide
CID 6040520
N-(3-chlorophenyl)-1-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methanimine
CID 126118582
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]naphthalene-1-carboxamide
CID 94847766
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-5-nitrobenzaldehyde
CID 126391265
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-pyridin-4-ylquinoline-4-carboxamide
CID 135577418
N-[(4-nitrophenyl)methylideneamino]-4,6-diphenylpyrimidine-2-carboxamide
CID 4230749

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(E)-[2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-5-nitrophenyl]methylideneamino]benzamide?
The IUPAC name of 2,4-dichloro-N-[(E)-[2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-5-nitrophenyl]methylideneamino]benzamide (CID 126117727) is 2,4-dichloro-N-[(E)-[2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-5-nitrophenyl]methylideneamino]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(E)-[2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-5-nitrophenyl]methylideneamino]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(E)-[2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-5-nitrophenyl]methylideneamino]benzamide is O=C(N/N=C/c1cc([N+](=O)[O-])ccc1Sc1nc(-c2ccccc2)cc(-c2ccccc2)n1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[(E)-[2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-5-nitrophenyl]methylideneamino]benzamide?
The InChIKey is CMBQDMYCXOTEIH-DPNNOFEESA-N. The full InChI is InChI=1S/C30H19Cl2N5O3S/c31-22-11-13-24(25(32)16-22)29(38)36-33-18-21-15-23(37(39)40)12-14-28(21)41-30-34-26(19-7-3-1-4-8-19)17-27(35-30)20-9-5-2-6-10-20/h1-18H,(H,36,38)/b33-18+.
What are the key properties of 2,4-dichloro-N-[(E)-[2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-5-nitrophenyl]methylideneamino]benzamide?
2,4-dichloro-N-[(E)-[2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-5-nitrophenyl]methylideneamino]benzamide has a molecular weight of 600.49 g/mol, XLogP of 7.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(E)-[2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-5-nitrophenyl]methylideneamino]benzamide is sourced from PubChem (CID 126117727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).