N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

C22H18Cl2I2N4O2S — CID 126242543

About N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 126242543) has the molecular formula C22H18Cl2I2N4O2S and a molecular weight of 727.19 g/mol. Its IUPAC name is N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

• Compound Name: N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
• PubChem CID: 126242543
• Molecular Formula: C22H18Cl2I2N4O2S
• Molecular Weight: 727.19 g/mol
• Exact Mass: 725.86
• IUPAC Name: N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
• SMILES: Cc1cc(C)nc(SCC(=O)N/N=C\c2cc(I)c(OCc3ccc(Cl)cc3Cl)c(I)c2)n1
• InChI: InChI=1S/C22H18Cl2I2N4O2S/c1-12-5-13(2)29-22(28-12)33-11-20(31)30-27-9-14-6-18(25)21(19(26)7-14)32-10-15-3-4-16(23)8-17(15)24/h3-9H,10-11H2,1-2H3,(H,30,31)/b27-9-
• InChIKey: FHWLJBISXMWMSD-WPDGFUPNSA-N
• XLogP: 6.43
• TPSA: 76.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.19
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?

The IUPAC name of N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (CID 126242543) is N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.

What is the SMILES notation for N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?

The canonical SMILES for N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is Cc1cc(C)nc(SCC(=O)N/N=C\c2cc(I)c(OCc3ccc(Cl)cc3Cl)c(I)c2)n1.

What is the InChIKey of N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?

The InChIKey is FHWLJBISXMWMSD-WPDGFUPNSA-N. The full InChI is InChI=1S/C22H18Cl2I2N4O2S/c1-12-5-13(2)29-22(28-12)33-11-20(31)30-27-9-14-6-18(25)21(19(26)7-14)32-10-15-3-4-16(23)8-17(15)24/h3-9H,10-11H2,1-2H3,(H,30,31)/b27-9-.

What are the key properties of N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?

N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 727.19 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 126242543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).