4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-chloro-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

C34H30ClN5O5S — CID 126381506

About 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-chloro-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-chloro-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (PubChem CID 126381506) has the molecular formula C34H30ClN5O5S and a molecular weight of 656.16 g/mol. Its IUPAC name is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-chloro-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-chloro-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 126381506
• Molecular Formula: C34H30ClN5O5S
• Molecular Weight: 656.16 g/mol
• Exact Mass: 655.17
• IUPAC Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-chloro-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
• SMILES: CCOc1cc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccccc4)n3)cc2)cc(Cl)c1OCC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C34H30ClN5O5S/c1-3-44-30-18-22(17-26(35)32(30)45-20-31(41)38-27-11-7-8-12-29(27)43-2)19-36-40-33(42)24-15-13-23(14-16-24)28-21-46-34(39-28)37-25-9-5-4-6-10-25/h4-19,21H,3,20H2,1-2H3,(H,37,39)(H,38,41)(H,40,42)/b36-19+
• InChIKey: BXQDSHRSSSCSND-ODNPBWNPSA-N
• XLogP: 7.40
• TPSA: 123.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.16
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-chloro-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-chloro-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (CID 126381506) is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-chloro-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

What is the SMILES notation for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-chloro-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The canonical SMILES for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-chloro-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is CCOc1cc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccccc4)n3)cc2)cc(Cl)c1OCC(=O)Nc1ccccc1OC.

What is the InChIKey of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-chloro-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The InChIKey is BXQDSHRSSSCSND-ODNPBWNPSA-N. The full InChI is InChI=1S/C34H30ClN5O5S/c1-3-44-30-18-22(17-26(35)32(30)45-20-31(41)38-27-11-7-8-12-29(27)43-2)19-36-40-33(42)24-15-13-23(14-16-24)28-21-46-34(39-28)37-25-9-5-4-6-10-25/h4-19,21H,3,20H2,1-2H3,(H,37,39)(H,38,41)(H,40,42)/b36-19+.

What are the key properties of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-chloro-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-chloro-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 656.16 g/mol, XLogP of 7.40, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-chloro-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126381506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).