N-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide

C22H20ClN5O3S — CID 4135211

About N-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide

N-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide (PubChem CID 4135211) has the molecular formula C22H20ClN5O3S and a molecular weight of 469.95 g/mol. Its IUPAC name is N-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide.

Molecular Properties

• Compound Name: N-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
• PubChem CID: 4135211
• Molecular Formula: C22H20ClN5O3S
• Molecular Weight: 469.95 g/mol
• Exact Mass: 469.10
• IUPAC Name: N-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
• SMILES: CC(=NNC(=O)c1ccc(CSc2nc(C)cc(C)n2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
• InChI: InChI=1S/C22H20ClN5O3S/c1-13-10-14(2)25-22(24-13)32-12-16-4-6-17(7-5-16)21(29)27-26-15(3)18-8-9-19(23)20(11-18)28(30)31/h4-11H,12H2,1-3H3,(H,27,29)
• InChIKey: WWQVBLAEIUBBJZ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 110.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.95
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide?

The IUPAC name of N-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide (CID 4135211) is N-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide.

What is the SMILES notation for N-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide?

The canonical SMILES for N-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide is CC(=NNC(=O)c1ccc(CSc2nc(C)cc(C)n2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1.

What is the InChIKey of N-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide?

The InChIKey is WWQVBLAEIUBBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O3S/c1-13-10-14(2)25-22(24-13)32-12-16-4-6-17(7-5-16)21(29)27-26-15(3)18-8-9-19(23)20(11-18)28(30)31/h4-11H,12H2,1-3H3,(H,27,29).

What are the key properties of N-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide?

N-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide has a molecular weight of 469.95 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 4135211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).