2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-pyridin-3-yl-1,2-thiazolidin-5-ylidene)methyl]phenol

C23H30N2O3S — CID 10740533

IUPAC2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-pyridin-3-yl-1,2-thiazolidin-5-ylidene)methyl]phenol
SMILESCC(C)(C)c1cc(/C=C2\CCN(c3cccnc3)S2(=O)=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H30N2O3S/c1-22(2,3)19-13-16(14-20(21(19)26)23(4,5)6)12-18-9-11-25(29(18,27)28)17-8-7-10-24-15-17/h7-8,10,12-15,26H,9,11H2,1-6H3/b18-12+
InChIKeySXYAAQMHWCZBCC-LDADJPATSA-N
MW414.57 g/mol
LogP4.96
Rot. Bonds2

About 2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-pyridin-3-yl-1,2-thiazolidin-5-ylidene)methyl]phenol

2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-pyridin-3-yl-1,2-thiazolidin-5-ylidene)methyl]phenol (PubChem CID 10740533) 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-3-yl-1,2-thiazolidin-5-ylidene)methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-pyridin-3-yl-1,2-thiazolidin-5-ylidene)methyl]phenol
PubChem CID10740533
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-pyridin-3-yl-1,2-thiazolidin-5-ylidene)methyl]phenol
SMILESCC(C)(C)c1cc(/C=C2\CCN(c3cccnc3)S2(=O)=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H30N2O3S/c1-22(2,3)19-13-16(14-20(21(19)26)23(4,5)6)12-18-9-11-25(29(18,27)28)17-8-7-10-24-15-17/h7-8,10,12-15,26H,9,11H2,1-6H3/b18-12+
InChIKeySXYAAQMHWCZBCC-LDADJPATSA-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

Analyze 2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-pyridin-3-yl-1,2-thiazolidin-5-ylidene)methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-pyridin-3-yl-1,2-thiazolidin-5-ylidene)methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-pyridin-3-yl-1,2-thiazolidin-5-ylidene)methyl]phenol (CID 10740533) is 2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-pyridin-3-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-3-yl-1,2-thiazolidin-5-ylidene)methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-pyridin-3-yl-1,2-thiazolidin-5-ylidene)methyl]phenol is CC(C)(C)c1cc(/C=C2\CCN(c3cccnc3)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-3-yl-1,2-thiazolidin-5-ylidene)methyl]phenol?
The InChIKey is SXYAAQMHWCZBCC-LDADJPATSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-22(2,3)19-13-16(14-20(21(19)26)23(4,5)6)12-18-9-11-25(29(18,27)28)17-8-7-10-24-15-17/h7-8,10,12-15,26H,9,11H2,1-6H3/b18-12+.
What are the key properties of 2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-pyridin-3-yl-1,2-thiazolidin-5-ylidene)methyl]phenol?
2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-pyridin-3-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-3-yl-1,2-thiazolidin-5-ylidene)methyl]phenol is sourced from PubChem (CID 10740533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).