N-tert-butyl-N-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrol-1-ium-1-yl]sulfonylcarbamate

C24H23F3N6O5S2 — CID 67261841

About N-tert-butyl-N-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrol-1-ium-1-yl]sulfonylcarbamate

N-tert-butyl-N-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrol-1-ium-1-yl]sulfonylcarbamate (PubChem CID 67261841) has the molecular formula C24H23F3N6O5S2 and a molecular weight of 596.61 g/mol. Its IUPAC name is N-tert-butyl-N-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrol-1-ium-1-yl]sulfonylcarbamate.

Molecular Properties

• Compound Name: N-tert-butyl-N-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrol-1-ium-1-yl]sulfonylcarbamate
• PubChem CID: 67261841
• Molecular Formula: C24H23F3N6O5S2
• Molecular Weight: 596.61 g/mol
• Exact Mass: 596.11
• IUPAC Name: N-tert-butyl-N-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrol-1-ium-1-yl]sulfonylcarbamate
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)C=C[N+](S(=O)(=O)N(C(=O)[O-])C(C)(C)C)=C3)s2)c1
• InChI: InChI=1S/C24H23F3N6O5S2/c1-14-9-15(11-16(10-14)30-20-28-7-5-18(31-20)24(25,26)27)17-12-29-19(39-17)23(36)6-8-32(13-23)40(37,38)33(21(34)35)22(2,3)4/h5-13,36H,1-4H3,(H-,28,30,31,34,35)
• InChIKey: FCQSOZORQBZHQX-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 151.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.61
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrol-1-ium-1-yl]sulfonylcarbamate?

The IUPAC name of N-tert-butyl-N-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrol-1-ium-1-yl]sulfonylcarbamate (CID 67261841) is N-tert-butyl-N-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrol-1-ium-1-yl]sulfonylcarbamate.

What is the SMILES notation for N-tert-butyl-N-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrol-1-ium-1-yl]sulfonylcarbamate?

The canonical SMILES for N-tert-butyl-N-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrol-1-ium-1-yl]sulfonylcarbamate is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)C=C[N+](S(=O)(=O)N(C(=O)[O-])C(C)(C)C)=C3)s2)c1.

What is the InChIKey of N-tert-butyl-N-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrol-1-ium-1-yl]sulfonylcarbamate?

The InChIKey is FCQSOZORQBZHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O5S2/c1-14-9-15(11-16(10-14)30-20-28-7-5-18(31-20)24(25,26)27)17-12-29-19(39-17)23(36)6-8-32(13-23)40(37,38)33(21(34)35)22(2,3)4/h5-13,36H,1-4H3,(H-,28,30,31,34,35).

What are the key properties of N-tert-butyl-N-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrol-1-ium-1-yl]sulfonylcarbamate?

N-tert-butyl-N-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrol-1-ium-1-yl]sulfonylcarbamate has a molecular weight of 596.61 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-N-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrol-1-ium-1-yl]sulfonylcarbamate is sourced from PubChem (CID 67261841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).