N-[(E)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide

C34H30ClN5O4S — CID 126265773

About N-[(E)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide

N-[(E)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide (PubChem CID 126265773) has the molecular formula C34H30ClN5O4S and a molecular weight of 640.17 g/mol. Its IUPAC name is N-[(E)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
• PubChem CID: 126265773
• Molecular Formula: C34H30ClN5O4S
• Molecular Weight: 640.17 g/mol
• Exact Mass: 639.17
• IUPAC Name: N-[(E)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
• SMILES: CCOc1cc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(C)cc4)n3)cc2)ccc1OCC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C34H30ClN5O4S/c1-3-43-31-18-23(10-17-30(31)44-20-32(41)38-28-7-5-4-6-27(28)35)19-36-40-33(42)25-13-11-24(12-14-25)29-21-45-34(39-29)37-26-15-8-22(2)9-16-26/h4-19,21H,3,20H2,1-2H3,(H,37,39)(H,38,41)(H,40,42)/b36-19+
• InChIKey: BGTUZLZANJJRKJ-ODNPBWNPSA-N
• XLogP: 7.70
• TPSA: 113.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.17
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 N-[(E)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide?

The IUPAC name of N-[(E)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide (CID 126265773) is N-[(E)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide.

What is the SMILES notation for N-[(E)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide?

The canonical SMILES for N-[(E)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide is CCOc1cc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(C)cc4)n3)cc2)ccc1OCC(=O)Nc1ccccc1Cl.

What is the InChIKey of N-[(E)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide?

The InChIKey is BGTUZLZANJJRKJ-ODNPBWNPSA-N. The full InChI is InChI=1S/C34H30ClN5O4S/c1-3-43-31-18-23(10-17-30(31)44-20-32(41)38-28-7-5-4-6-27(28)35)19-36-40-33(42)25-13-11-24(12-14-25)29-21-45-34(39-29)37-26-15-8-22(2)9-16-26/h4-19,21H,3,20H2,1-2H3,(H,37,39)(H,38,41)(H,40,42)/b36-19+.

What are the key properties of N-[(E)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide?

N-[(E)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide has a molecular weight of 640.17 g/mol, XLogP of 7.70, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 126265773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).