N-[1-tert-butyl-4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]piperidin-1-ium-1-yl]sulfonylcarbamate

C29H29ClF3N5O6S2 — CID 173048226

About N-[1-tert-butyl-4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]piperidin-1-ium-1-yl]sulfonylcarbamate

N-[1-tert-butyl-4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]piperidin-1-ium-1-yl]sulfonylcarbamate (PubChem CID 173048226) has the molecular formula C29H29ClF3N5O6S2 and a molecular weight of 700.16 g/mol. Its IUPAC name is N-[1-tert-butyl-4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]piperidin-1-ium-1-yl]sulfonylcarbamate.

Molecular Properties

• Compound Name: N-[1-tert-butyl-4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]piperidin-1-ium-1-yl]sulfonylcarbamate
• PubChem CID: 173048226
• Molecular Formula: C29H29ClF3N5O6S2
• Molecular Weight: 700.16 g/mol
• Exact Mass: 699.12
• IUPAC Name: N-[1-tert-butyl-4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]piperidin-1-ium-1-yl]sulfonylcarbamate
• SMILES: CC(C)(C)[N+]1(S(=O)(=O)NC(=O)[O-])CCC(n2c(O)c(C(Cc3ccc(Cl)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)sc2=O)CC1
• InChI: InChI=1S/C29H29ClF3N5O6S2/c1-28(2,3)38(46(43,44)36-26(40)41)10-8-20(9-11-38)37-25(39)24(45-27(37)42)21(16-5-7-23-18(12-16)15-34-35-23)13-17-4-6-19(30)14-22(17)29(31,32)33/h4-7,12,14-15,20,36H,8-11,13H2,1-3H3,(H-,34,35,39,40,41)
• InChIKey: AMVNLFAIQYWINR-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 153.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.16
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-tert-butyl-4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]piperidin-1-ium-1-yl]sulfonylcarbamate?

The IUPAC name of N-[1-tert-butyl-4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]piperidin-1-ium-1-yl]sulfonylcarbamate (CID 173048226) is N-[1-tert-butyl-4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]piperidin-1-ium-1-yl]sulfonylcarbamate.

What is the SMILES notation for N-[1-tert-butyl-4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]piperidin-1-ium-1-yl]sulfonylcarbamate?

The canonical SMILES for N-[1-tert-butyl-4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]piperidin-1-ium-1-yl]sulfonylcarbamate is CC(C)(C)[N+]1(S(=O)(=O)NC(=O)[O-])CCC(n2c(O)c(C(Cc3ccc(Cl)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)sc2=O)CC1.

What is the InChIKey of N-[1-tert-butyl-4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]piperidin-1-ium-1-yl]sulfonylcarbamate?

The InChIKey is AMVNLFAIQYWINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF3N5O6S2/c1-28(2,3)38(46(43,44)36-26(40)41)10-8-20(9-11-38)37-25(39)24(45-27(37)42)21(16-5-7-23-18(12-16)15-34-35-23)13-17-4-6-19(30)14-22(17)29(31,32)33/h4-7,12,14-15,20,36H,8-11,13H2,1-3H3,(H-,34,35,39,40,41).

What are the key properties of N-[1-tert-butyl-4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]piperidin-1-ium-1-yl]sulfonylcarbamate?

N-[1-tert-butyl-4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]piperidin-1-ium-1-yl]sulfonylcarbamate has a molecular weight of 700.16 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-tert-butyl-4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]piperidin-1-ium-1-yl]sulfonylcarbamate is sourced from PubChem (CID 173048226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).