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

C26H20F2N4O3S2 — CID 20938741

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

N-(3-fluoro-4-methylphenyl)-2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide (PubChem CID 20938741) has the molecular formula C26H20F2N4O3S2 and a molecular weight of 538.60 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(3-fluoro-4-methylphenyl)-2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide
• PubChem CID: 20938741
• Molecular Formula: C26H20F2N4O3S2
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.09
• IUPAC Name: N-(3-fluoro-4-methylphenyl)-2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide
• SMILES: Cc1ccc(NC(=O)CSc2ncc3c(n2)-c2ccccc2N(Cc2ccc(F)cc2)S3(=O)=O)cc1F
• InChI: InChI=1S/C26H20F2N4O3S2/c1-16-6-11-19(12-21(16)28)30-24(33)15-36-26-29-13-23-25(31-26)20-4-2-3-5-22(20)32(37(23,34)35)14-17-7-9-18(27)10-8-17/h2-13H,14-15H2,1H3,(H,30,33)
• InChIKey: QWHFRGVTGLIDRJ-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(3-fluoro-4-methylphenyl)-2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide (CID 20938741) is N-(3-fluoro-4-methylphenyl)-2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide.

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

The canonical SMILES for N-(3-fluoro-4-methylphenyl)-2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide is Cc1ccc(NC(=O)CSc2ncc3c(n2)-c2ccccc2N(Cc2ccc(F)cc2)S3(=O)=O)cc1F.

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

The InChIKey is QWHFRGVTGLIDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N4O3S2/c1-16-6-11-19(12-21(16)28)30-24(33)15-36-26-29-13-23-25(31-26)20-4-2-3-5-22(20)32(37(23,34)35)14-17-7-9-18(27)10-8-17/h2-13H,14-15H2,1H3,(H,30,33).

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

N-(3-fluoro-4-methylphenyl)-2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide has a molecular weight of 538.60 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluoro-4-methylphenyl)-2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide is sourced from PubChem (CID 20938741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).