2-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine

C19H18Cl2N4O2S — CID 168627506

About 2-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine

2-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine (PubChem CID 168627506) has the molecular formula C19H18Cl2N4O2S and a molecular weight of 437.35 g/mol. Its IUPAC name is 2-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
• PubChem CID: 168627506
• Molecular Formula: C19H18Cl2N4O2S
• Molecular Weight: 437.35 g/mol
• Exact Mass: 436.05
• IUPAC Name: 2-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
• SMILES: CCOc1cc(C=NNc2nc(N)cs2)cc(Cl)c1OCc1ccccc1Cl
• InChI: InChI=1S/C19H18Cl2N4O2S/c1-2-26-16-8-12(9-23-25-19-24-17(22)11-28-19)7-15(21)18(16)27-10-13-5-3-4-6-14(13)20/h3-9,11H,2,10,22H2,1H3,(H,24,25)
• InChIKey: FJAYGPFUHKQHKR-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 81.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.35
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine?

The IUPAC name of 2-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine (CID 168627506) is 2-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine.

What is the SMILES notation for 2-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine?

The canonical SMILES for 2-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine is CCOc1cc(C=NNc2nc(N)cs2)cc(Cl)c1OCc1ccccc1Cl.

What is the InChIKey of 2-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine?

The InChIKey is FJAYGPFUHKQHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O2S/c1-2-26-16-8-12(9-23-25-19-24-17(22)11-28-19)7-15(21)18(16)27-10-13-5-3-4-6-14(13)20/h3-9,11H,2,10,22H2,1H3,(H,24,25).

What are the key properties of 2-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine?

2-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine has a molecular weight of 437.35 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 168627506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).