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

C25H33NO4S — CID 11797522

IUPAC2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-phenylmethoxy-1,2-thiazolidin-5-ylidene)methyl]phenol
SMILESCC(C)(C)c1cc(/C=C2\CCN(OCc3ccccc3)S2(=O)=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H33NO4S/c1-24(2,3)21-15-19(16-22(23(21)27)25(4,5)6)14-20-12-13-26(31(20,28)29)30-17-18-10-8-7-9-11-18/h7-11,14-16,27H,12-13,17H2,1-6H3/b20-14+
InChIKeyFUJJEGKRADICHA-XSFVSMFZSA-N
MW443.61 g/mol
LogP5.50
Rot. Bonds4

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

2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-phenylmethoxy-1,2-thiazolidin-5-ylidene)methyl]phenol (PubChem CID 11797522) has the molecular formula C25H33NO4S and a molecular weight of 443.61 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-phenylmethoxy-1,2-thiazolidin-5-ylidene)methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-phenylmethoxy-1,2-thiazolidin-5-ylidene)methyl]phenol
PubChem CID11797522
Molecular FormulaC25H33NO4S
Molecular Weight443.61 g/mol
Exact Mass443.21
IUPAC Name2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-phenylmethoxy-1,2-thiazolidin-5-ylidene)methyl]phenol
SMILESCC(C)(C)c1cc(/C=C2\CCN(OCc3ccccc3)S2(=O)=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H33NO4S/c1-24(2,3)21-15-19(16-22(23(21)27)25(4,5)6)14-20-12-13-26(31(20,28)29)30-17-18-10-8-7-9-11-18/h7-11,14-16,27H,12-13,17H2,1-6H3/b20-14+
InChIKeyFUJJEGKRADICHA-XSFVSMFZSA-N
XLogP5.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.61
LogP ≤ 55.50
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-phenylmethoxy-1,2-thiazolidin-5-ylidene)methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-phenylmethoxy-1,2-thiazolidin-5-ylidene)methyl]phenol (CID 11797522) is 2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-phenylmethoxy-1,2-thiazolidin-5-ylidene)methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-phenylmethoxy-1,2-thiazolidin-5-ylidene)methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-phenylmethoxy-1,2-thiazolidin-5-ylidene)methyl]phenol is CC(C)(C)c1cc(/C=C2\CCN(OCc3ccccc3)S2(=O)=O)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-phenylmethoxy-1,2-thiazolidin-5-ylidene)methyl]phenol?
The InChIKey is FUJJEGKRADICHA-XSFVSMFZSA-N. The full InChI is InChI=1S/C25H33NO4S/c1-24(2,3)21-15-19(16-22(23(21)27)25(4,5)6)14-20-12-13-26(31(20,28)29)30-17-18-10-8-7-9-11-18/h7-11,14-16,27H,12-13,17H2,1-6H3/b20-14+.
What are the key properties of 2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-phenylmethoxy-1,2-thiazolidin-5-ylidene)methyl]phenol?
2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-phenylmethoxy-1,2-thiazolidin-5-ylidene)methyl]phenol has a molecular weight of 443.61 g/mol, XLogP of 5.50, 4 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-phenylmethoxy-1,2-thiazolidin-5-ylidene)methyl]phenol is sourced from PubChem (CID 11797522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).