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

C19H29NO3S — CID 10689295

IUPAC2,6-ditert-butyl-4-[(E)-(2-methyl-1,1-dioxo-1,2-thiazolidin-5-ylidene)methyl]phenol
SMILESCN1CC/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1(=O)=O
InChIInChI=1S/C19H29NO3S/c1-18(2,3)15-11-13(12-16(17(15)21)19(4,5)6)10-14-8-9-20(7)24(14,22)23/h10-12,21H,8-9H2,1-7H3/b14-10+
InChIKeyZGZGEOFCTFUNPU-GXDHUFHOSA-N
MW351.51 g/mol
LogP3.99
Rot. Bonds1

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

2,6-ditert-butyl-4-[(E)-(2-methyl-1,1-dioxo-1,2-thiazolidin-5-ylidene)methyl]phenol (PubChem CID 10689295) has the molecular formula C19H29NO3S and a molecular weight of 351.51 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(E)-(2-methyl-1,1-dioxo-1,2-thiazolidin-5-ylidene)methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(E)-(2-methyl-1,1-dioxo-1,2-thiazolidin-5-ylidene)methyl]phenol
PubChem CID10689295
Molecular FormulaC19H29NO3S
Molecular Weight351.51 g/mol
Exact Mass351.19
IUPAC Name2,6-ditert-butyl-4-[(E)-(2-methyl-1,1-dioxo-1,2-thiazolidin-5-ylidene)methyl]phenol
SMILESCN1CC/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1(=O)=O
InChIInChI=1S/C19H29NO3S/c1-18(2,3)15-11-13(12-16(17(15)21)19(4,5)6)10-14-8-9-20(7)24(14,22)23/h10-12,21H,8-9H2,1-7H3/b14-10+
InChIKeyZGZGEOFCTFUNPU-GXDHUFHOSA-N
XLogP3.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,6-ditert-butyl-4-[(E)-(2-methyl-1,1-dioxo-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)-(2-methyl-1,1-dioxo-1,2-thiazolidin-5-ylidene)methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(E)-(2-methyl-1,1-dioxo-1,2-thiazolidin-5-ylidene)methyl]phenol (CID 10689295) is 2,6-ditert-butyl-4-[(E)-(2-methyl-1,1-dioxo-1,2-thiazolidin-5-ylidene)methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(E)-(2-methyl-1,1-dioxo-1,2-thiazolidin-5-ylidene)methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(E)-(2-methyl-1,1-dioxo-1,2-thiazolidin-5-ylidene)methyl]phenol is CN1CC/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1(=O)=O.
What is the InChIKey of 2,6-ditert-butyl-4-[(E)-(2-methyl-1,1-dioxo-1,2-thiazolidin-5-ylidene)methyl]phenol?
The InChIKey is ZGZGEOFCTFUNPU-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H29NO3S/c1-18(2,3)15-11-13(12-16(17(15)21)19(4,5)6)10-14-8-9-20(7)24(14,22)23/h10-12,21H,8-9H2,1-7H3/b14-10+.
What are the key properties of 2,6-ditert-butyl-4-[(E)-(2-methyl-1,1-dioxo-1,2-thiazolidin-5-ylidene)methyl]phenol?
2,6-ditert-butyl-4-[(E)-(2-methyl-1,1-dioxo-1,2-thiazolidin-5-ylidene)methyl]phenol has a molecular weight of 351.51 g/mol, XLogP of 3.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(E)-(2-methyl-1,1-dioxo-1,2-thiazolidin-5-ylidene)methyl]phenol is sourced from PubChem (CID 10689295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).