4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-1,4-thiazinane-3-carboxylic acid

C22H22BrFN4O5S2 — CID 118102931

About 4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-1,4-thiazinane-3-carboxylic acid

4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-1,4-thiazinane-3-carboxylic acid (PubChem CID 118102931) has the molecular formula C22H22BrFN4O5S2 and a molecular weight of 585.48 g/mol. Its IUPAC name is 4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-1,4-thiazinane-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-1,4-thiazinane-3-carboxylic acid
• PubChem CID: 118102931
• Molecular Formula: C22H22BrFN4O5S2
• Molecular Weight: 585.48 g/mol
• Exact Mass: 584.02
• IUPAC Name: 4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-1,4-thiazinane-3-carboxylic acid
• SMILES: CCOC(=O)C1=C(CN2CCS(=O)CC2C(=O)O)NC(c2nccs2)=NC1c1ccc(F)cc1Br
• InChI: InChI=1S/C22H22BrFN4O5S2/c1-2-33-22(31)17-15(10-28-6-8-35(32)11-16(28)21(29)30)26-19(20-25-5-7-34-20)27-18(17)13-4-3-12(24)9-14(13)23/h3-5,7,9,16,18H,2,6,8,10-11H2,1H3,(H,26,27)(H,29,30)
• InChIKey: FPPUJHSMNRFRSG-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 121.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.48
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-1,4-thiazinane-3-carboxylic acid?

The IUPAC name of 4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-1,4-thiazinane-3-carboxylic acid (CID 118102931) is 4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-1,4-thiazinane-3-carboxylic acid.

What is the SMILES notation for 4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-1,4-thiazinane-3-carboxylic acid?

The canonical SMILES for 4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-1,4-thiazinane-3-carboxylic acid is CCOC(=O)C1=C(CN2CCS(=O)CC2C(=O)O)NC(c2nccs2)=NC1c1ccc(F)cc1Br.

What is the InChIKey of 4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-1,4-thiazinane-3-carboxylic acid?

The InChIKey is FPPUJHSMNRFRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrFN4O5S2/c1-2-33-22(31)17-15(10-28-6-8-35(32)11-16(28)21(29)30)26-19(20-25-5-7-34-20)27-18(17)13-4-3-12(24)9-14(13)23/h3-5,7,9,16,18H,2,6,8,10-11H2,1H3,(H,26,27)(H,29,30).

What are the key properties of 4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-1,4-thiazinane-3-carboxylic acid?

4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-1,4-thiazinane-3-carboxylic acid has a molecular weight of 585.48 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-1,4-thiazinane-3-carboxylic acid is sourced from PubChem (CID 118102931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).