(E)-N-[2-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide

C21H18FN3O3S — CID 55437889

About (E)-N-[2-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide

(E)-N-[2-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide (PubChem CID 55437889) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is (E)-N-[2-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
• PubChem CID: 55437889
• Molecular Formula: C21H18FN3O3S
• Molecular Weight: 411.46 g/mol
• Exact Mass: 411.11
• IUPAC Name: (E)-N-[2-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
• SMILES: COc1ccc(-c2csc(NC(=O)CNC(=O)/C=C/c3ccccc3)n2)cc1F
• InChI: InChI=1S/C21H18FN3O3S/c1-28-18-9-8-15(11-16(18)22)17-13-29-21(24-17)25-20(27)12-23-19(26)10-7-14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,23,26)(H,24,25,27)/b10-7+
• InChIKey: QOJRFUNPDFVZHU-JXMROGBWSA-N
• XLogP: 3.73
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.46
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[2-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide (CID 55437889) is (E)-N-[2-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide.

What is the SMILES notation for (E)-N-[2-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide?

The canonical SMILES for (E)-N-[2-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide is COc1ccc(-c2csc(NC(=O)CNC(=O)/C=C/c3ccccc3)n2)cc1F.

What is the InChIKey of (E)-N-[2-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide?

The InChIKey is QOJRFUNPDFVZHU-JXMROGBWSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c1-28-18-9-8-15(11-16(18)22)17-13-29-21(24-17)25-20(27)12-23-19(26)10-7-14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,23,26)(H,24,25,27)/b10-7+.

What are the key properties of (E)-N-[2-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide?

(E)-N-[2-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide has a molecular weight of 411.46 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 55437889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).