tert-butyl-[[(R)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]-oxidosulfanium

C15H14ClF5N2OS2 — CID 175525899

About tert-butyl-[[(R)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]-oxidosulfanium

tert-butyl-[[(R)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]-oxidosulfanium (PubChem CID 175525899) has the molecular formula C15H14ClF5N2OS2 and a molecular weight of 432.87 g/mol. Its IUPAC name is tert-butyl-[[(R)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]-oxidosulfanium.

Molecular Properties

• Compound Name: tert-butyl-[[(R)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]-oxidosulfanium
• PubChem CID: 175525899
• Molecular Formula: C15H14ClF5N2OS2
• Molecular Weight: 432.87 g/mol
• Exact Mass: 432.02
• IUPAC Name: tert-butyl-[[(R)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]-oxidosulfanium
• SMILES: CC(C)(C)[S+]([O-])N[C@@H](c1cnc(C(F)(F)F)s1)c1ccc(F)c(Cl)c1F
• InChI: InChI=1S/C15H14ClF5N2OS2/c1-14(2,3)26(24)23-12(7-4-5-8(17)10(16)11(7)18)9-6-22-13(25-9)15(19,20)21/h4-6,12,23H,1-3H3/t12-,26?/m1/s1
• InChIKey: ITTXFNJSFAIGLY-ISZNTPMXSA-N
• XLogP: 5.23
• TPSA: 47.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.87
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(R)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]-oxidosulfanium?

The IUPAC name of tert-butyl-[[(R)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]-oxidosulfanium (CID 175525899) is tert-butyl-[[(R)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]-oxidosulfanium.

What is the SMILES notation for tert-butyl-[[(R)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]-oxidosulfanium?

The canonical SMILES for tert-butyl-[[(R)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]-oxidosulfanium is CC(C)(C)[S+]([O-])N[C@@H](c1cnc(C(F)(F)F)s1)c1ccc(F)c(Cl)c1F.

What is the InChIKey of tert-butyl-[[(R)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]-oxidosulfanium?

The InChIKey is ITTXFNJSFAIGLY-ISZNTPMXSA-N. The full InChI is InChI=1S/C15H14ClF5N2OS2/c1-14(2,3)26(24)23-12(7-4-5-8(17)10(16)11(7)18)9-6-22-13(25-9)15(19,20)21/h4-6,12,23H,1-3H3/t12-,26?/m1/s1.

What are the key properties of tert-butyl-[[(R)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]-oxidosulfanium?

tert-butyl-[[(R)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]-oxidosulfanium has a molecular weight of 432.87 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[(R)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]-oxidosulfanium is sourced from PubChem (CID 175525899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).