4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide

C30H23ClN4O2S — CID 126057069

About 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide

4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide (PubChem CID 126057069) has the molecular formula C30H23ClN4O2S and a molecular weight of 539.06 g/mol. Its IUPAC name is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 126057069
• Molecular Formula: C30H23ClN4O2S
• Molecular Weight: 539.06 g/mol
• Exact Mass: 538.12
• IUPAC Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
• SMILES: O=C(N/N=C\c1ccc(OCc2ccccc2Cl)cc1)c1ccc(-c2csc(Nc3ccccc3)n2)cc1
• InChI: InChI=1S/C30H23ClN4O2S/c31-27-9-5-4-6-24(27)19-37-26-16-10-21(11-17-26)18-32-35-29(36)23-14-12-22(13-15-23)28-20-38-30(34-28)33-25-7-2-1-3-8-25/h1-18,20H,19H2,(H,33,34)(H,35,36)/b32-18-
• InChIKey: YEGQMSKSVHNNFU-CAQPMQTCSA-N
• XLogP: 7.55
• TPSA: 75.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.06
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide (CID 126057069) is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide.

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

The canonical SMILES for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide is O=C(N/N=C\c1ccc(OCc2ccccc2Cl)cc1)c1ccc(-c2csc(Nc3ccccc3)n2)cc1.

What is the InChIKey of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide?

The InChIKey is YEGQMSKSVHNNFU-CAQPMQTCSA-N. The full InChI is InChI=1S/C30H23ClN4O2S/c31-27-9-5-4-6-24(27)19-37-26-16-10-21(11-17-26)18-32-35-29(36)23-14-12-22(13-15-23)28-20-38-30(34-28)33-25-7-2-1-3-8-25/h1-18,20H,19H2,(H,33,34)(H,35,36)/b32-18-.

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

4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide has a molecular weight of 539.06 g/mol, XLogP of 7.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126057069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).