(E)-3-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-imine

C30H25ClF2N4O2S — CID 6906394

About (E)-3-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-imine

(E)-3-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-imine (PubChem CID 6906394) has the molecular formula C30H25ClF2N4O2S and a molecular weight of 579.07 g/mol. Its IUPAC name is (E)-3-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: (E)-3-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-imine
• PubChem CID: 6906394
• Molecular Formula: C30H25ClF2N4O2S
• Molecular Weight: 579.07 g/mol
• Exact Mass: 578.14
• IUPAC Name: (E)-3-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-imine
• SMILES: COc1ccc(OC)c(-c2cs/c(=N\c3ccc(F)cc3F)n2/N=C/c2cc(C)n(-c3ccc(Cl)cc3)c2C)c1
• InChI: InChI=1S/C30H25ClF2N4O2S/c1-18-13-20(19(2)36(18)23-8-5-21(31)6-9-23)16-34-37-28(25-15-24(38-3)10-12-29(25)39-4)17-40-30(37)35-27-11-7-22(32)14-26(27)33/h5-17H,1-4H3/b34-16+,35-30-
• InChIKey: NEYWYCVBPPAMRW-YBPJHXPZSA-N
• XLogP: 7.69
• TPSA: 53.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.07
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-imine?

The IUPAC name of (E)-3-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-imine (CID 6906394) is (E)-3-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-imine.

What is the SMILES notation for (E)-3-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-imine?

The canonical SMILES for (E)-3-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-imine is COc1ccc(OC)c(-c2cs/c(=N\c3ccc(F)cc3F)n2/N=C/c2cc(C)n(-c3ccc(Cl)cc3)c2C)c1.

What is the InChIKey of (E)-3-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-imine?

The InChIKey is NEYWYCVBPPAMRW-YBPJHXPZSA-N. The full InChI is InChI=1S/C30H25ClF2N4O2S/c1-18-13-20(19(2)36(18)23-8-5-21(31)6-9-23)16-34-37-28(25-15-24(38-3)10-12-29(25)39-4)17-40-30(37)35-27-11-7-22(32)14-26(27)33/h5-17H,1-4H3/b34-16+,35-30-.

What are the key properties of (E)-3-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-imine?

(E)-3-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-imine has a molecular weight of 579.07 g/mol, XLogP of 7.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 6906394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).