2-[6-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide

C26H21FN4O3S2 — CID 20938757

About 2-[6-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide

2-[6-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 20938757) has the molecular formula C26H21FN4O3S2 and a molecular weight of 520.61 g/mol. Its IUPAC name is 2-[6-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[6-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
• PubChem CID: 20938757
• Molecular Formula: C26H21FN4O3S2
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.10
• IUPAC Name: 2-[6-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CSc2ncc3c(n2)-c2ccccc2N(Cc2cccc(F)c2)S3(=O)=O)cc1
• InChI: InChI=1S/C26H21FN4O3S2/c1-17-9-11-20(12-10-17)29-24(32)16-35-26-28-14-23-25(30-26)21-7-2-3-8-22(21)31(36(23,33)34)15-18-5-4-6-19(27)13-18/h2-14H,15-16H2,1H3,(H,29,32)
• InChIKey: CTGSOWPMVSTHLN-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[6-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide (CID 20938757) is 2-[6-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[6-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[6-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2ncc3c(n2)-c2ccccc2N(Cc2cccc(F)c2)S3(=O)=O)cc1.

What is the InChIKey of 2-[6-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?

The InChIKey is CTGSOWPMVSTHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O3S2/c1-17-9-11-20(12-10-17)29-24(32)16-35-26-28-14-23-25(30-26)21-7-2-3-8-22(21)31(36(23,33)34)15-18-5-4-6-19(27)13-18/h2-14H,15-16H2,1H3,(H,29,32).

What are the key properties of 2-[6-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?

2-[6-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 520.61 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 20938757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).