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

C34H30ClN5O4S — CID 126268032

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

4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-chloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide (PubChem CID 126268032) has the molecular formula C34H30ClN5O4S and a molecular weight of 640.17 g/mol. Its IUPAC name is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-chloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-chloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide
• PubChem CID: 126268032
• Molecular Formula: C34H30ClN5O4S
• Molecular Weight: 640.17 g/mol
• Exact Mass: 639.17
• IUPAC Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-chloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide
• SMILES: COc1cc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccccc4)n3)cc2)cc(Cl)c1OCC(=O)Nc1cccc(C)c1C
• InChI: InChI=1S/C34H30ClN5O4S/c1-21-8-7-11-28(22(21)2)38-31(41)19-44-32-27(35)16-23(17-30(32)43-3)18-36-40-33(42)25-14-12-24(13-15-25)29-20-45-34(39-29)37-26-9-5-4-6-10-26/h4-18,20H,19H2,1-3H3,(H,37,39)(H,38,41)(H,40,42)/b36-18+
• InChIKey: DRTBXXXQLIFJEG-IZYHBKOJSA-N
• XLogP: 7.61
• TPSA: 113.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.17
LogP ≤ 5	7.61
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 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-chloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide?

The IUPAC name of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-chloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide (CID 126268032) is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-chloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide.

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

The canonical SMILES for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-chloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide is COc1cc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccccc4)n3)cc2)cc(Cl)c1OCC(=O)Nc1cccc(C)c1C.

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

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

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

4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-chloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide has a molecular weight of 640.17 g/mol, XLogP of 7.61, 11 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)-[3-chloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide is sourced from PubChem (CID 126268032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).