tert-butyl N-[(5R)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate

C23H24ClF3N4O4S — CID 135144005

About tert-butyl N-[(5R)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate

tert-butyl N-[(5R)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate (PubChem CID 135144005) has the molecular formula C23H24ClF3N4O4S and a molecular weight of 544.98 g/mol. Its IUPAC name is tert-butyl N-[(5R)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5R)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
• PubChem CID: 135144005
• Molecular Formula: C23H24ClF3N4O4S
• Molecular Weight: 544.98 g/mol
• Exact Mass: 544.12
• IUPAC Name: tert-butyl N-[(5R)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
• SMILES: CN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2cc(/C=C(\F)c3ccc(Cl)cn3)cc(F)c2F)CS1(=O)=O
• InChI: InChI=1S/C23H24ClF3N4O4S/c1-22(2,3)35-21(32)29-20-30-23(4,12-36(33,34)31(20)5)15-8-13(10-17(26)19(15)27)9-16(25)18-7-6-14(24)11-28-18/h6-11H,12H2,1-5H3,(H,29,30,32)/b16-9-/t23-/m0/s1
• InChIKey: LGTCQBPYJUCYAO-OUXDILKSSA-N
• XLogP: 4.85
• TPSA: 100.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.98
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5R)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(5R)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate (CID 135144005) is tert-butyl N-[(5R)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(5R)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(5R)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate is CN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2cc(/C=C(\F)c3ccc(Cl)cn3)cc(F)c2F)CS1(=O)=O.

What is the InChIKey of tert-butyl N-[(5R)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate?

The InChIKey is LGTCQBPYJUCYAO-OUXDILKSSA-N. The full InChI is InChI=1S/C23H24ClF3N4O4S/c1-22(2,3)35-21(32)29-20-30-23(4,12-36(33,34)31(20)5)15-8-13(10-17(26)19(15)27)9-16(25)18-7-6-14(24)11-28-18/h6-11H,12H2,1-5H3,(H,29,30,32)/b16-9-/t23-/m0/s1.

What are the key properties of tert-butyl N-[(5R)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate?

tert-butyl N-[(5R)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate has a molecular weight of 544.98 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5R)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate is sourced from PubChem (CID 135144005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).