[(E)-[1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoro-2-oxopropylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate

C25H27F3N2O4S2 — CID 121324453

About [(E)-[1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoro-2-oxopropylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate

[(E)-[1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoro-2-oxopropylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 121324453) has the molecular formula C25H27F3N2O4S2 and a molecular weight of 540.63 g/mol. Its IUPAC name is [(E)-[1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoro-2-oxopropylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

• Compound Name: [(E)-[1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoro-2-oxopropylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate
• PubChem CID: 121324453
• Molecular Formula: C25H27F3N2O4S2
• Molecular Weight: 540.63 g/mol
• Exact Mass: 540.14
• IUPAC Name: [(E)-[1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoro-2-oxopropylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate
• SMILES: CC(C)c1cc(C(C)C)c(S(=O)(=O)O/N=C(\C(=O)C(F)(F)F)c2nc3ccccc3s2)c(C(C)C)c1
• InChI: InChI=1S/C25H27F3N2O4S2/c1-13(2)16-11-17(14(3)4)22(18(12-16)15(5)6)36(32,33)34-30-21(23(31)25(26,27)28)24-29-19-9-7-8-10-20(19)35-24/h7-15H,1-6H3/b30-21+
• InChIKey: HBDOVQFXQLYSHG-MWAVMZGNSA-N
• XLogP: 6.91
• TPSA: 85.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.63
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoro-2-oxopropylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate?

The IUPAC name of [(E)-[1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoro-2-oxopropylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 121324453) is [(E)-[1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoro-2-oxopropylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate.

What is the SMILES notation for [(E)-[1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoro-2-oxopropylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate?

The canonical SMILES for [(E)-[1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoro-2-oxopropylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate is CC(C)c1cc(C(C)C)c(S(=O)(=O)O/N=C(\C(=O)C(F)(F)F)c2nc3ccccc3s2)c(C(C)C)c1.

What is the InChIKey of [(E)-[1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoro-2-oxopropylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate?

The InChIKey is HBDOVQFXQLYSHG-MWAVMZGNSA-N. The full InChI is InChI=1S/C25H27F3N2O4S2/c1-13(2)16-11-17(14(3)4)22(18(12-16)15(5)6)36(32,33)34-30-21(23(31)25(26,27)28)24-29-19-9-7-8-10-20(19)35-24/h7-15H,1-6H3/b30-21+.

What are the key properties of [(E)-[1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoro-2-oxopropylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate?

[(E)-[1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoro-2-oxopropylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 540.63 g/mol, XLogP of 6.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoro-2-oxopropylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 121324453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).