5-N-(1,3-benzothiazol-2-ylmethyl)-3-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide

C20H19ClFN5O4S2 — CID 147379346

About 5-N-(1,3-benzothiazol-2-ylmethyl)-3-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide

5-N-(1,3-benzothiazol-2-ylmethyl)-3-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide (PubChem CID 147379346) has the molecular formula C20H19ClFN5O4S2 and a molecular weight of 511.99 g/mol. Its IUPAC name is 5-N-(1,3-benzothiazol-2-ylmethyl)-3-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 5-N-(1,3-benzothiazol-2-ylmethyl)-3-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide
• PubChem CID: 147379346
• Molecular Formula: C20H19ClFN5O4S2
• Molecular Weight: 511.99 g/mol
• Exact Mass: 511.06
• IUPAC Name: 5-N-(1,3-benzothiazol-2-ylmethyl)-3-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide
• SMILES: CN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(C(=O)NCc2nc3ccccc3s2)NS1(=O)=O
• InChI: InChI=1S/C20H19ClFN5O4S2/c1-27-16(20(29)24-11-6-7-13(22)12(21)8-11)9-15(26-33(27,30)31)19(28)23-10-18-25-14-4-2-3-5-17(14)32-18/h2-8,15-16,26H,9-10H2,1H3,(H,23,28)(H,24,29)
• InChIKey: DKQUHBORFAREIA-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 120.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.99
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-N-(1,3-benzothiazol-2-ylmethyl)-3-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide?

The IUPAC name of 5-N-(1,3-benzothiazol-2-ylmethyl)-3-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide (CID 147379346) is 5-N-(1,3-benzothiazol-2-ylmethyl)-3-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide.

What is the SMILES notation for 5-N-(1,3-benzothiazol-2-ylmethyl)-3-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide?

The canonical SMILES for 5-N-(1,3-benzothiazol-2-ylmethyl)-3-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide is CN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(C(=O)NCc2nc3ccccc3s2)NS1(=O)=O.

What is the InChIKey of 5-N-(1,3-benzothiazol-2-ylmethyl)-3-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide?

The InChIKey is DKQUHBORFAREIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN5O4S2/c1-27-16(20(29)24-11-6-7-13(22)12(21)8-11)9-15(26-33(27,30)31)19(28)23-10-18-25-14-4-2-3-5-17(14)32-18/h2-8,15-16,26H,9-10H2,1H3,(H,23,28)(H,24,29).

What are the key properties of 5-N-(1,3-benzothiazol-2-ylmethyl)-3-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide?

5-N-(1,3-benzothiazol-2-ylmethyl)-3-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide has a molecular weight of 511.99 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-(1,3-benzothiazol-2-ylmethyl)-3-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide is sourced from PubChem (CID 147379346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).