1-(4-fluorophenyl)-3-[6-(4-methyl-3,6-dioxopiperazin-2-yl)-1,3-benzothiazol-2-yl]urea

C19H16FN5O3S — CID 178113831

About 1-(4-fluorophenyl)-3-[6-(4-methyl-3,6-dioxopiperazin-2-yl)-1,3-benzothiazol-2-yl]urea

1-(4-fluorophenyl)-3-[6-(4-methyl-3,6-dioxopiperazin-2-yl)-1,3-benzothiazol-2-yl]urea (PubChem CID 178113831) has the molecular formula C19H16FN5O3S and a molecular weight of 413.43 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[6-(4-methyl-3,6-dioxopiperazin-2-yl)-1,3-benzothiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-3-[6-(4-methyl-3,6-dioxopiperazin-2-yl)-1,3-benzothiazol-2-yl]urea
• PubChem CID: 178113831
• Molecular Formula: C19H16FN5O3S
• Molecular Weight: 413.43 g/mol
• Exact Mass: 413.10
• IUPAC Name: 1-(4-fluorophenyl)-3-[6-(4-methyl-3,6-dioxopiperazin-2-yl)-1,3-benzothiazol-2-yl]urea
• SMILES: CN1CC(=O)NC(c2ccc3nc(NC(=O)Nc4ccc(F)cc4)sc3c2)C1=O
• InChI: InChI=1S/C19H16FN5O3S/c1-25-9-15(26)23-16(17(25)27)10-2-7-13-14(8-10)29-19(22-13)24-18(28)21-12-5-3-11(20)4-6-12/h2-8,16H,9H2,1H3,(H,23,26)(H2,21,22,24,28)
• InChIKey: PHDDYRNDVZZINE-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 103.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.43
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[6-(4-methyl-3,6-dioxopiperazin-2-yl)-1,3-benzothiazol-2-yl]urea?

The IUPAC name of 1-(4-fluorophenyl)-3-[6-(4-methyl-3,6-dioxopiperazin-2-yl)-1,3-benzothiazol-2-yl]urea (CID 178113831) is 1-(4-fluorophenyl)-3-[6-(4-methyl-3,6-dioxopiperazin-2-yl)-1,3-benzothiazol-2-yl]urea.

What is the SMILES notation for 1-(4-fluorophenyl)-3-[6-(4-methyl-3,6-dioxopiperazin-2-yl)-1,3-benzothiazol-2-yl]urea?

The canonical SMILES for 1-(4-fluorophenyl)-3-[6-(4-methyl-3,6-dioxopiperazin-2-yl)-1,3-benzothiazol-2-yl]urea is CN1CC(=O)NC(c2ccc3nc(NC(=O)Nc4ccc(F)cc4)sc3c2)C1=O.

What is the InChIKey of 1-(4-fluorophenyl)-3-[6-(4-methyl-3,6-dioxopiperazin-2-yl)-1,3-benzothiazol-2-yl]urea?

The InChIKey is PHDDYRNDVZZINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O3S/c1-25-9-15(26)23-16(17(25)27)10-2-7-13-14(8-10)29-19(22-13)24-18(28)21-12-5-3-11(20)4-6-12/h2-8,16H,9H2,1H3,(H,23,26)(H2,21,22,24,28).

What are the key properties of 1-(4-fluorophenyl)-3-[6-(4-methyl-3,6-dioxopiperazin-2-yl)-1,3-benzothiazol-2-yl]urea?

1-(4-fluorophenyl)-3-[6-(4-methyl-3,6-dioxopiperazin-2-yl)-1,3-benzothiazol-2-yl]urea has a molecular weight of 413.43 g/mol, XLogP of 2.71, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-3-[6-(4-methyl-3,6-dioxopiperazin-2-yl)-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 178113831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).