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

C32H26FN5O4S — CID 126383260

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

4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]benzamide (PubChem CID 126383260) has the molecular formula C32H26FN5O4S and a molecular weight of 595.66 g/mol. Its IUPAC name is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]benzamide
• PubChem CID: 126383260
• Molecular Formula: C32H26FN5O4S
• Molecular Weight: 595.66 g/mol
• Exact Mass: 595.17
• IUPAC Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]benzamide
• SMILES: COc1cc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccccc4)n3)cc2)ccc1OCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C32H26FN5O4S/c1-41-29-17-21(11-16-28(29)42-19-30(39)36-26-10-6-5-9-25(26)33)18-34-38-31(40)23-14-12-22(13-15-23)27-20-43-32(37-27)35-24-7-3-2-4-8-24/h2-18,20H,19H2,1H3,(H,35,37)(H,36,39)(H,38,40)/b34-18+
• InChIKey: RLZXWYGBDVMLBS-FABQOPTDSA-N
• XLogP: 6.48
• TPSA: 113.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.66
LogP ≤ 5	6.48
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)-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]benzamide?

The IUPAC name of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]benzamide (CID 126383260) is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]benzamide.

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

The canonical SMILES for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]benzamide is COc1cc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccccc4)n3)cc2)ccc1OCC(=O)Nc1ccccc1F.

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

The InChIKey is RLZXWYGBDVMLBS-FABQOPTDSA-N. The full InChI is InChI=1S/C32H26FN5O4S/c1-41-29-17-21(11-16-28(29)42-19-30(39)36-26-10-6-5-9-25(26)33)18-34-38-31(40)23-14-12-22(13-15-23)27-20-43-32(37-27)35-24-7-3-2-4-8-24/h2-18,20H,19H2,1H3,(H,35,37)(H,36,39)(H,38,40)/b34-18+.

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

4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]benzamide has a molecular weight of 595.66 g/mol, XLogP of 6.48, 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)-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]benzamide is sourced from PubChem (CID 126383260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).