2,6-ditert-butyl-3-[(2-ethyl-1,1-dioxo-1,2-thiazolidin-3-ylidene)methyl]phenol

C20H31NO3S — CID 91474063

IUPAC2,6-ditert-butyl-3-[(2-ethyl-1,1-dioxo-1,2-thiazolidin-3-ylidene)methyl]phenol
SMILESCCN1C(=Cc2ccc(C(C)(C)C)c(O)c2C(C)(C)C)CCS1(=O)=O
InChIInChI=1S/C20H31NO3S/c1-8-21-15(11-12-25(21,23)24)13-14-9-10-16(19(2,3)4)18(22)17(14)20(5,6)7/h9-10,13,22H,8,11-12H2,1-7H3
InChIKeyGOCRJYYJHFJEEQ-UHFFFAOYSA-N
MW365.54 g/mol
LogP4.38
Rot. Bonds2

About 2,6-ditert-butyl-3-[(2-ethyl-1,1-dioxo-1,2-thiazolidin-3-ylidene)methyl]phenol

2,6-ditert-butyl-3-[(2-ethyl-1,1-dioxo-1,2-thiazolidin-3-ylidene)methyl]phenol (PubChem CID 91474063) has the molecular formula C20H31NO3S and a molecular weight of 365.54 g/mol. Its IUPAC name is 2,6-ditert-butyl-3-[(2-ethyl-1,1-dioxo-1,2-thiazolidin-3-ylidene)methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-3-[(2-ethyl-1,1-dioxo-1,2-thiazolidin-3-ylidene)methyl]phenol
PubChem CID91474063
Molecular FormulaC20H31NO3S
Molecular Weight365.54 g/mol
Exact Mass365.20
IUPAC Name2,6-ditert-butyl-3-[(2-ethyl-1,1-dioxo-1,2-thiazolidin-3-ylidene)methyl]phenol
SMILESCCN1C(=Cc2ccc(C(C)(C)C)c(O)c2C(C)(C)C)CCS1(=O)=O
InChIInChI=1S/C20H31NO3S/c1-8-21-15(11-12-25(21,23)24)13-14-9-10-16(19(2,3)4)18(22)17(14)20(5,6)7/h9-10,13,22H,8,11-12H2,1-7H3
InChIKeyGOCRJYYJHFJEEQ-UHFFFAOYSA-N
XLogP4.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.54
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-3-[(2-ethyl-1,1-dioxo-1,2-thiazolidin-3-ylidene)methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-3-[(2-ethyl-1,1-dioxo-1,2-thiazolidin-3-ylidene)methyl]phenol (CID 91474063) is 2,6-ditert-butyl-3-[(2-ethyl-1,1-dioxo-1,2-thiazolidin-3-ylidene)methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-3-[(2-ethyl-1,1-dioxo-1,2-thiazolidin-3-ylidene)methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-3-[(2-ethyl-1,1-dioxo-1,2-thiazolidin-3-ylidene)methyl]phenol is CCN1C(=Cc2ccc(C(C)(C)C)c(O)c2C(C)(C)C)CCS1(=O)=O.
What is the InChIKey of 2,6-ditert-butyl-3-[(2-ethyl-1,1-dioxo-1,2-thiazolidin-3-ylidene)methyl]phenol?
The InChIKey is GOCRJYYJHFJEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3S/c1-8-21-15(11-12-25(21,23)24)13-14-9-10-16(19(2,3)4)18(22)17(14)20(5,6)7/h9-10,13,22H,8,11-12H2,1-7H3.
What are the key properties of 2,6-ditert-butyl-3-[(2-ethyl-1,1-dioxo-1,2-thiazolidin-3-ylidene)methyl]phenol?
2,6-ditert-butyl-3-[(2-ethyl-1,1-dioxo-1,2-thiazolidin-3-ylidene)methyl]phenol has a molecular weight of 365.54 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-3-[(2-ethyl-1,1-dioxo-1,2-thiazolidin-3-ylidene)methyl]phenol is sourced from PubChem (CID 91474063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).