4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

C31H23ClFN5O3S — CID 126384498

About 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (PubChem CID 126384498) has the molecular formula C31H23ClFN5O3S and a molecular weight of 600.08 g/mol. Its IUPAC name is 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 126384498
• Molecular Formula: C31H23ClFN5O3S
• Molecular Weight: 600.08 g/mol
• Exact Mass: 599.12
• IUPAC Name: 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
• SMILES: O=C(COc1cccc(/C=N\NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)c1)Nc1ccccc1F
• InChI: InChI=1S/C31H23ClFN5O3S/c32-23-12-14-24(15-13-23)35-31-37-28(19-42-31)21-8-10-22(11-9-21)30(40)38-34-17-20-4-3-5-25(16-20)41-18-29(39)36-27-7-2-1-6-26(27)33/h1-17,19H,18H2,(H,35,37)(H,36,39)(H,38,40)/b34-17-
• InChIKey: CFEMGHCWJQOSHB-DLCNMLRHSA-N
• XLogP: 7.13
• TPSA: 104.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.08
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (CID 126384498) is 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

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

The canonical SMILES for 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is O=C(COc1cccc(/C=N\NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)c1)Nc1ccccc1F.

What is the InChIKey of 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The InChIKey is CFEMGHCWJQOSHB-DLCNMLRHSA-N. The full InChI is InChI=1S/C31H23ClFN5O3S/c32-23-12-14-24(15-13-23)35-31-37-28(19-42-31)21-8-10-22(11-9-21)30(40)38-34-17-20-4-3-5-25(16-20)41-18-29(39)36-27-7-2-1-6-26(27)33/h1-17,19H,18H2,(H,35,37)(H,36,39)(H,38,40)/b34-17-.

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

4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 600.08 g/mol, XLogP of 7.13, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126384498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).