2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-pyridin-2-yl-1,2-thiazolidin-5-ylidene)methyl]phenol

C23H30N2O3S — CID 10573844

IUPAC2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-pyridin-2-yl-1,2-thiazolidin-5-ylidene)methyl]phenol
SMILESCC(C)(C)c1cc(/C=C2\CCN(c3ccccn3)S2(=O)=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H30N2O3S/c1-22(2,3)18-14-16(15-19(21(18)26)23(4,5)6)13-17-10-12-25(29(17,27)28)20-9-7-8-11-24-20/h7-9,11,13-15,26H,10,12H2,1-6H3/b17-13+
InChIKeyBTOBGKHPYNLTMW-GHRIWEEISA-N
MW414.57 g/mol
LogP4.96
Rot. Bonds2

About 2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-pyridin-2-yl-1,2-thiazolidin-5-ylidene)methyl]phenol

2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-pyridin-2-yl-1,2-thiazolidin-5-ylidene)methyl]phenol (PubChem CID 10573844) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-pyridin-2-yl-1,2-thiazolidin-5-ylidene)methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-pyridin-2-yl-1,2-thiazolidin-5-ylidene)methyl]phenol
PubChem CID10573844
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-pyridin-2-yl-1,2-thiazolidin-5-ylidene)methyl]phenol
SMILESCC(C)(C)c1cc(/C=C2\CCN(c3ccccn3)S2(=O)=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H30N2O3S/c1-22(2,3)18-14-16(15-19(21(18)26)23(4,5)6)13-17-10-12-25(29(17,27)28)20-9-7-8-11-24-20/h7-9,11,13-15,26H,10,12H2,1-6H3/b17-13+
InChIKeyBTOBGKHPYNLTMW-GHRIWEEISA-N
XLogP4.96
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-pyridin-2-yl-1,2-thiazolidin-5-ylidene)methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-pyridin-2-yl-1,2-thiazolidin-5-ylidene)methyl]phenol (CID 10573844) is 2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-pyridin-2-yl-1,2-thiazolidin-5-ylidene)methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-pyridin-2-yl-1,2-thiazolidin-5-ylidene)methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-pyridin-2-yl-1,2-thiazolidin-5-ylidene)methyl]phenol is CC(C)(C)c1cc(/C=C2\CCN(c3ccccn3)S2(=O)=O)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-pyridin-2-yl-1,2-thiazolidin-5-ylidene)methyl]phenol?
The InChIKey is BTOBGKHPYNLTMW-GHRIWEEISA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-22(2,3)18-14-16(15-19(21(18)26)23(4,5)6)13-17-10-12-25(29(17,27)28)20-9-7-8-11-24-20/h7-9,11,13-15,26H,10,12H2,1-6H3/b17-13+.
What are the key properties of 2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-pyridin-2-yl-1,2-thiazolidin-5-ylidene)methyl]phenol?
2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-pyridin-2-yl-1,2-thiazolidin-5-ylidene)methyl]phenol has a molecular weight of 414.57 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-pyridin-2-yl-1,2-thiazolidin-5-ylidene)methyl]phenol is sourced from PubChem (CID 10573844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).