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

C35H32BrN5O4S — CID 126271645

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

N-[(E)-[3-bromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide (PubChem CID 126271645) has the molecular formula C35H32BrN5O4S and a molecular weight of 698.64 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
• PubChem CID: 126271645
• Molecular Formula: C35H32BrN5O4S
• Molecular Weight: 698.64 g/mol
• Exact Mass: 697.14
• IUPAC Name: N-[(E)-[3-bromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
• SMILES: COc1cc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(C)cc4)n3)cc2)cc(Br)c1OCC(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C35H32BrN5O4S/c1-21-6-13-27(14-7-21)38-35-40-30(20-46-35)25-9-11-26(12-10-25)34(43)41-37-18-24-16-28(36)33(31(17-24)44-4)45-19-32(42)39-29-15-22(2)5-8-23(29)3/h5-18,20H,19H2,1-4H3,(H,38,40)(H,39,42)(H,41,43)/b37-18+
• InChIKey: INVWYBGHGABYCU-RQRWGXNHSA-N
• XLogP: 8.03
• TPSA: 113.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.64
LogP ≤ 5	8.03
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 N-[(E)-[3-bromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide?

The IUPAC name of N-[(E)-[3-bromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide (CID 126271645) is N-[(E)-[3-bromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide.

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

The canonical SMILES for N-[(E)-[3-bromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide is COc1cc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(C)cc4)n3)cc2)cc(Br)c1OCC(=O)Nc1cc(C)ccc1C.

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

The InChIKey is INVWYBGHGABYCU-RQRWGXNHSA-N. The full InChI is InChI=1S/C35H32BrN5O4S/c1-21-6-13-27(14-7-21)38-35-40-30(20-46-35)25-9-11-26(12-10-25)34(43)41-37-18-24-16-28(36)33(31(17-24)44-4)45-19-32(42)39-29-15-22(2)5-8-23(29)3/h5-18,20H,19H2,1-4H3,(H,38,40)(H,39,42)(H,41,43)/b37-18+.

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

N-[(E)-[3-bromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide has a molecular weight of 698.64 g/mol, XLogP of 8.03, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-bromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 126271645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).