4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]prop-2-enimidoyl]aniline

C23H23Cl2N5O2S — CID 156577956

About 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]prop-2-enimidoyl]aniline

4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]prop-2-enimidoyl]aniline (PubChem CID 156577956) has the molecular formula C23H23Cl2N5O2S and a molecular weight of 504.44 g/mol. Its IUPAC name is 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]prop-2-enimidoyl]aniline.

Molecular Properties

• Compound Name: 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]prop-2-enimidoyl]aniline
• PubChem CID: 156577956
• Molecular Formula: C23H23Cl2N5O2S
• Molecular Weight: 504.44 g/mol
• Exact Mass: 503.09
• IUPAC Name: 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]prop-2-enimidoyl]aniline
• SMILES: [H]/N=C(\C=C\c1ccc(N=S(C)(C)=O)cn1)c1cc(OC(C)c2c(Cl)cncc2Cl)ccc1N
• InChI: InChI=1S/C23H23Cl2N5O2S/c1-14(23-19(24)12-28-13-20(23)25)32-17-7-9-22(27)18(10-17)21(26)8-6-15-4-5-16(11-29-15)30-33(2,3)31/h4-14,26H,27H2,1-3H3/b8-6+,26-21+
• InChIKey: YTMDXHLNJSXBAB-RRYABDSZSA-N
• XLogP: 5.95
• TPSA: 114.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.44
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]prop-2-enimidoyl]aniline?

The IUPAC name of 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]prop-2-enimidoyl]aniline (CID 156577956) is 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]prop-2-enimidoyl]aniline.

What is the SMILES notation for 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]prop-2-enimidoyl]aniline?

The canonical SMILES for 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]prop-2-enimidoyl]aniline is [H]/N=C(\C=C\c1ccc(N=S(C)(C)=O)cn1)c1cc(OC(C)c2c(Cl)cncc2Cl)ccc1N.

What is the InChIKey of 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]prop-2-enimidoyl]aniline?

The InChIKey is YTMDXHLNJSXBAB-RRYABDSZSA-N. The full InChI is InChI=1S/C23H23Cl2N5O2S/c1-14(23-19(24)12-28-13-20(23)25)32-17-7-9-22(27)18(10-17)21(26)8-6-15-4-5-16(11-29-15)30-33(2,3)31/h4-14,26H,27H2,1-3H3/b8-6+,26-21+.

What are the key properties of 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]prop-2-enimidoyl]aniline?

4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]prop-2-enimidoyl]aniline has a molecular weight of 504.44 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]prop-2-enimidoyl]aniline is sourced from PubChem (CID 156577956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).