N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-3,4-dihydro-1,2,6-thiadiazine-3-carboxamide

C19H17ClFN5O3S2 — CID 142420138

About N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-3,4-dihydro-1,2,6-thiadiazine-3-carboxamide

N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-3,4-dihydro-1,2,6-thiadiazine-3-carboxamide (PubChem CID 142420138) has the molecular formula C19H17ClFN5O3S2 and a molecular weight of 481.96 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-3,4-dihydro-1,2,6-thiadiazine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-3,4-dihydro-1,2,6-thiadiazine-3-carboxamide
• PubChem CID: 142420138
• Molecular Formula: C19H17ClFN5O3S2
• Molecular Weight: 481.96 g/mol
• Exact Mass: 481.04
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-3,4-dihydro-1,2,6-thiadiazine-3-carboxamide
• SMILES: CN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2ccc(-c3cn(C)cn3)s2)=NS1(=O)=O
• InChI: InChI=1S/C19H17ClFN5O3S2/c1-25-9-15(22-10-25)18-6-5-17(30-18)14-8-16(26(2)31(28,29)24-14)19(27)23-11-3-4-13(21)12(20)7-11/h3-7,9-10,16H,8H2,1-2H3,(H,23,27)
• InChIKey: DLLAGTRBGPDQIV-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 96.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.96
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-3,4-dihydro-1,2,6-thiadiazine-3-carboxamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-3,4-dihydro-1,2,6-thiadiazine-3-carboxamide (CID 142420138) is N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-3,4-dihydro-1,2,6-thiadiazine-3-carboxamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-3,4-dihydro-1,2,6-thiadiazine-3-carboxamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-3,4-dihydro-1,2,6-thiadiazine-3-carboxamide is CN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2ccc(-c3cn(C)cn3)s2)=NS1(=O)=O.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-3,4-dihydro-1,2,6-thiadiazine-3-carboxamide?

The InChIKey is DLLAGTRBGPDQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN5O3S2/c1-25-9-15(22-10-25)18-6-5-17(30-18)14-8-16(26(2)31(28,29)24-14)19(27)23-11-3-4-13(21)12(20)7-11/h3-7,9-10,16H,8H2,1-2H3,(H,23,27).

What are the key properties of N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-3,4-dihydro-1,2,6-thiadiazine-3-carboxamide?

N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-3,4-dihydro-1,2,6-thiadiazine-3-carboxamide has a molecular weight of 481.96 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-3,4-dihydro-1,2,6-thiadiazine-3-carboxamide is sourced from PubChem (CID 142420138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).