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

C20H27N5O2S — CID 54012810

IUPAC5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidin-4-one
SMILESCC(C)(C)c1cc(C=C2SCN(Cc3nn[nH]n3)C2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H27N5O2S/c1-19(2,3)13-7-12(8-14(17(13)26)20(4,5)6)9-15-18(27)25(11-28-15)10-16-21-23-24-22-16/h7-9,26H,10-11H2,1-6H3,(H,21,22,23,24)
InChIKeyKTODRBSPZCVDSM-UHFFFAOYSA-N
MW401.54 g/mol
LogP3.57
Rot. Bonds3

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

5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidin-4-one (PubChem CID 54012810) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidin-4-one
PubChem CID54012810
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC Name5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidin-4-one
SMILESCC(C)(C)c1cc(C=C2SCN(Cc3nn[nH]n3)C2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H27N5O2S/c1-19(2,3)13-7-12(8-14(17(13)26)20(4,5)6)9-15-18(27)25(11-28-15)10-16-21-23-24-22-16/h7-9,26H,10-11H2,1-6H3,(H,21,22,23,24)
InChIKeyKTODRBSPZCVDSM-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidin-4-one (CID 54012810) is 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidin-4-one is CC(C)(C)c1cc(C=C2SCN(Cc3nn[nH]n3)C2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidin-4-one?
The InChIKey is KTODRBSPZCVDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-19(2,3)13-7-12(8-14(17(13)26)20(4,5)6)9-15-18(27)25(11-28-15)10-16-21-23-24-22-16/h7-9,26H,10-11H2,1-6H3,(H,21,22,23,24).
What are the key properties of 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidin-4-one?
5-[(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 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 54012810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).