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

C33H27ClIN5O4S — CID 126261840

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

4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]benzamide (PubChem CID 126261840) has the molecular formula C33H27ClIN5O4S and a molecular weight of 752.03 g/mol. Its IUPAC name is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]benzamide
• PubChem CID: 126261840
• Molecular Formula: C33H27ClIN5O4S
• Molecular Weight: 752.03 g/mol
• Exact Mass: 751.05
• IUPAC Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]benzamide
• SMILES: CCOc1cc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccccc4)n3)cc2)cc(I)c1OCC(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C33H27ClIN5O4S/c1-2-43-29-17-21(16-27(35)31(29)44-19-30(41)37-26-14-12-24(34)13-15-26)18-36-40-32(42)23-10-8-22(9-11-23)28-20-45-33(39-28)38-25-6-4-3-5-7-25/h3-18,20H,2,19H2,1H3,(H,37,41)(H,38,39)(H,40,42)/b36-18+
• InChIKey: MQZARDMYAJTXFC-IZYHBKOJSA-N
• XLogP: 7.99
• 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	752.03
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]benzamide (CID 126261840) is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]benzamide.

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

The canonical SMILES for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]benzamide is CCOc1cc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccccc4)n3)cc2)cc(I)c1OCC(=O)Nc1ccc(Cl)cc1.

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

The InChIKey is MQZARDMYAJTXFC-IZYHBKOJSA-N. The full InChI is InChI=1S/C33H27ClIN5O4S/c1-2-43-29-17-21(16-27(35)31(29)44-19-30(41)37-26-14-12-24(34)13-15-26)18-36-40-32(42)23-10-8-22(9-11-23)28-20-45-33(39-28)38-25-6-4-3-5-7-25/h3-18,20H,2,19H2,1H3,(H,37,41)(H,38,39)(H,40,42)/b36-18+.

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

4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]benzamide has a molecular weight of 752.03 g/mol, XLogP of 7.99, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]benzamide is sourced from PubChem (CID 126261840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).