2-[(Z)-[(Z)-1-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]iminomethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]prop-2-enamide

C24H28F2N6O2S — CID 142859306

About 2-[(Z)-[(Z)-1-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]iminomethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]prop-2-enamide

2-[(Z)-[(Z)-1-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]iminomethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]prop-2-enamide (PubChem CID 142859306) has the molecular formula C24H28F2N6O2S and a molecular weight of 502.59 g/mol. Its IUPAC name is 2-[(Z)-[(Z)-1-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]iminomethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-[(Z)-[(Z)-1-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]iminomethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]prop-2-enamide
• PubChem CID: 142859306
• Molecular Formula: C24H28F2N6O2S
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.20
• IUPAC Name: 2-[(Z)-[(Z)-1-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]iminomethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]prop-2-enamide
• SMILES: C=C(/C=N\C(=C/C)Nc1nc(N)c(C(=O)c2c(F)cccc2F)s1)C(=O)NCC1CCCN1CC
• InChI: InChI=1S/C24H28F2N6O2S/c1-4-18(28-12-14(3)23(34)29-13-15-8-7-11-32(15)5-2)30-24-31-22(27)21(35-24)20(33)19-16(25)9-6-10-17(19)26/h4,6,9-10,12,15H,3,5,7-8,11,13,27H2,1-2H3,(H,29,34)(H,30,31)/b18-4+,28-12-
• InChIKey: AKPKZTXBGZRXGO-WHDJZELGSA-N
• XLogP: 3.74
• TPSA: 112.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[(Z)-1-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]iminomethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]prop-2-enamide?

The IUPAC name of 2-[(Z)-[(Z)-1-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]iminomethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]prop-2-enamide (CID 142859306) is 2-[(Z)-[(Z)-1-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]iminomethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]prop-2-enamide.

What is the SMILES notation for 2-[(Z)-[(Z)-1-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]iminomethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]prop-2-enamide?

The canonical SMILES for 2-[(Z)-[(Z)-1-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]iminomethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]prop-2-enamide is C=C(/C=N\C(=C/C)Nc1nc(N)c(C(=O)c2c(F)cccc2F)s1)C(=O)NCC1CCCN1CC.

What is the InChIKey of 2-[(Z)-[(Z)-1-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]iminomethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]prop-2-enamide?

The InChIKey is AKPKZTXBGZRXGO-WHDJZELGSA-N. The full InChI is InChI=1S/C24H28F2N6O2S/c1-4-18(28-12-14(3)23(34)29-13-15-8-7-11-32(15)5-2)30-24-31-22(27)21(35-24)20(33)19-16(25)9-6-10-17(19)26/h4,6,9-10,12,15H,3,5,7-8,11,13,27H2,1-2H3,(H,29,34)(H,30,31)/b18-4+,28-12-.

What are the key properties of 2-[(Z)-[(Z)-1-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]iminomethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]prop-2-enamide?

2-[(Z)-[(Z)-1-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]iminomethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]prop-2-enamide has a molecular weight of 502.59 g/mol, XLogP of 3.74, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[(Z)-1-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]iminomethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 142859306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).