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

C26H21FN4O4S2 — CID 20938733

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

2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide (PubChem CID 20938733) has the molecular formula C26H21FN4O4S2 and a molecular weight of 536.61 g/mol. Its IUPAC name is 2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
• PubChem CID: 20938733
• Molecular Formula: C26H21FN4O4S2
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.10
• IUPAC Name: 2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
• SMILES: COc1cccc(NC(=O)CSc2ncc3c(n2)-c2ccccc2N(Cc2ccc(F)cc2)S3(=O)=O)c1
• InChI: InChI=1S/C26H21FN4O4S2/c1-35-20-6-4-5-19(13-20)29-24(32)16-36-26-28-14-23-25(30-26)21-7-2-3-8-22(21)31(37(23,33)34)15-17-9-11-18(27)12-10-17/h2-14H,15-16H2,1H3,(H,29,32)
• InChIKey: ODEWHOHLMVQEFI-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide (CID 20938733) is 2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CSc2ncc3c(n2)-c2ccccc2N(Cc2ccc(F)cc2)S3(=O)=O)c1.

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

The InChIKey is ODEWHOHLMVQEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O4S2/c1-35-20-6-4-5-19(13-20)29-24(32)16-36-26-28-14-23-25(30-26)21-7-2-3-8-22(21)31(37(23,33)34)15-17-9-11-18(27)12-10-17/h2-14H,15-16H2,1H3,(H,29,32).

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

2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide has a molecular weight of 536.61 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 20938733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).