2,6-ditert-butyl-4-[2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepin-2-yl)ethenyl]phenol;oxalic acid

C25H34N2O5S — CID 159159891

IUPAC2,6-ditert-butyl-4-[2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepin-2-yl)ethenyl]phenol;oxalic acid
SMILESCC(C)(C)c1cc(C=Cc2nc3c(s2)NCCCC3)cc(C(C)(C)C)c1O.O=C(O)C(=O)O
InChIInChI=1S/C23H32N2OS.C2H2O4/c1-22(2,3)16-13-15(14-17(20(16)26)23(4,5)6)10-11-19-25-18-9-7-8-12-24-21(18)27-19;3-1(4)2(5)6/h10-11,13-14,24,26H,7-9,12H2,1-6H3;(H,3,4)(H,5,6)
InChIKeyKKIXGLUMZGQOSX-UHFFFAOYSA-N
MW474.62 g/mol
LogP5.52
Rot. Bonds2

About 2,6-ditert-butyl-4-[2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepin-2-yl)ethenyl]phenol;oxalic acid

2,6-ditert-butyl-4-[2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepin-2-yl)ethenyl]phenol;oxalic acid (PubChem CID 159159891) has the molecular formula C25H34N2O5S and a molecular weight of 474.62 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepin-2-yl)ethenyl]phenol;oxalic acid.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepin-2-yl)ethenyl]phenol;oxalic acid
PubChem CID159159891
Molecular FormulaC25H34N2O5S
Molecular Weight474.62 g/mol
Exact Mass474.22
IUPAC Name2,6-ditert-butyl-4-[2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepin-2-yl)ethenyl]phenol;oxalic acid
SMILESCC(C)(C)c1cc(C=Cc2nc3c(s2)NCCCC3)cc(C(C)(C)C)c1O.O=C(O)C(=O)O
InChIInChI=1S/C23H32N2OS.C2H2O4/c1-22(2,3)16-13-15(14-17(20(16)26)23(4,5)6)10-11-19-25-18-9-7-8-12-24-21(18)27-19;3-1(4)2(5)6/h10-11,13-14,24,26H,7-9,12H2,1-6H3;(H,3,4)(H,5,6)
InChIKeyKKIXGLUMZGQOSX-UHFFFAOYSA-N
XLogP5.52
TPSA119.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.62
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepin-2-yl)ethenyl]phenol;oxalic acid?
The IUPAC name of 2,6-ditert-butyl-4-[2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepin-2-yl)ethenyl]phenol;oxalic acid (CID 159159891) is 2,6-ditert-butyl-4-[2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepin-2-yl)ethenyl]phenol;oxalic acid.
What is the SMILES notation for 2,6-ditert-butyl-4-[2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepin-2-yl)ethenyl]phenol;oxalic acid?
The canonical SMILES for 2,6-ditert-butyl-4-[2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepin-2-yl)ethenyl]phenol;oxalic acid is CC(C)(C)c1cc(C=Cc2nc3c(s2)NCCCC3)cc(C(C)(C)C)c1O.O=C(O)C(=O)O.
What is the InChIKey of 2,6-ditert-butyl-4-[2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepin-2-yl)ethenyl]phenol;oxalic acid?
The InChIKey is KKIXGLUMZGQOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2OS.C2H2O4/c1-22(2,3)16-13-15(14-17(20(16)26)23(4,5)6)10-11-19-25-18-9-7-8-12-24-21(18)27-19;3-1(4)2(5)6/h10-11,13-14,24,26H,7-9,12H2,1-6H3;(H,3,4)(H,5,6).
What are the key properties of 2,6-ditert-butyl-4-[2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepin-2-yl)ethenyl]phenol;oxalic acid?
2,6-ditert-butyl-4-[2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepin-2-yl)ethenyl]phenol;oxalic acid has a molecular weight of 474.62 g/mol, XLogP of 5.52, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepin-2-yl)ethenyl]phenol;oxalic acid is sourced from PubChem (CID 159159891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).