2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidin-4-one

C20H27N5O2S — CID 173311055

IUPAC2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidin-4-one
SMILESCC(C)(C)c1cc(C=C2SCC(=O)N2Cc2nn[nH]n2)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H27N5O2S/c1-19(2,3)13-7-12(8-14(18(13)27)20(4,5)6)9-17-25(16(26)11-28-17)10-15-21-23-24-22-15/h7-9,27H,10-11H2,1-6H3,(H,21,22,23,24)
InChIKeyPROPPWJKSURRGN-UHFFFAOYSA-N
MW401.54 g/mol
LogP3.57
Rot. Bonds3

About 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidin-4-one

2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidin-4-one (PubChem CID 173311055) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidin-4-one
PubChem CID173311055
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidin-4-one
SMILESCC(C)(C)c1cc(C=C2SCC(=O)N2Cc2nn[nH]n2)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H27N5O2S/c1-19(2,3)13-7-12(8-14(18(13)27)20(4,5)6)9-17-25(16(26)11-28-17)10-15-21-23-24-22-15/h7-9,27H,10-11H2,1-6H3,(H,21,22,23,24)
InChIKeyPROPPWJKSURRGN-UHFFFAOYSA-N
XLogP3.57
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidin-4-one (CID 173311055) is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidin-4-one is CC(C)(C)c1cc(C=C2SCC(=O)N2Cc2nn[nH]n2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidin-4-one?
The InChIKey is PROPPWJKSURRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-19(2,3)13-7-12(8-14(18(13)27)20(4,5)6)9-17-25(16(26)11-28-17)10-15-21-23-24-22-15/h7-9,27H,10-11H2,1-6H3,(H,21,22,23,24).
What are the key properties of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidin-4-one?
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidin-4-one has a molecular weight of 401.54 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 173311055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).