[2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate

C20H16F2N4O5S — CID 16617646

About [2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate

[2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate (PubChem CID 16617646) has the molecular formula C20H16F2N4O5S and a molecular weight of 462.43 g/mol. Its IUPAC name is [2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
• PubChem CID: 16617646
• Molecular Formula: C20H16F2N4O5S
• Molecular Weight: 462.43 g/mol
• Exact Mass: 462.08
• IUPAC Name: [2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
• SMILES: Cn1cc(/C=C/C(=O)OCC(=O)Nc2nc(-c3cc(F)ccc3F)cs2)c(=O)n(C)c1=O
• InChI: InChI=1S/C20H16F2N4O5S/c1-25-8-11(18(29)26(2)20(25)30)3-6-17(28)31-9-16(27)24-19-23-15(10-32-19)13-7-12(21)4-5-14(13)22/h3-8,10H,9H2,1-2H3,(H,23,24,27)/b6-3+
• InChIKey: KZMHBSVEWLXEPH-ZZXKWVIFSA-N
• XLogP: 1.68
• TPSA: 112.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.43
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?

The IUPAC name of [2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate (CID 16617646) is [2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate.

What is the SMILES notation for [2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?

The canonical SMILES for [2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate is Cn1cc(/C=C/C(=O)OCC(=O)Nc2nc(-c3cc(F)ccc3F)cs2)c(=O)n(C)c1=O.

What is the InChIKey of [2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?

The InChIKey is KZMHBSVEWLXEPH-ZZXKWVIFSA-N. The full InChI is InChI=1S/C20H16F2N4O5S/c1-25-8-11(18(29)26(2)20(25)30)3-6-17(28)31-9-16(27)24-19-23-15(10-32-19)13-7-12(21)4-5-14(13)22/h3-8,10H,9H2,1-2H3,(H,23,24,27)/b6-3+.

What are the key properties of [2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?

[2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate has a molecular weight of 462.43 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate is sourced from PubChem (CID 16617646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).