2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[2-(2H-tetrazol-5-yl)ethyl]-1,4-thiazin-3-one

C22H29N5O2S — CID 57168053

IUPAC2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[2-(2H-tetrazol-5-yl)ethyl]-1,4-thiazin-3-one
SMILESCC(C)(C)c1cc(C=C2SC=CN(CCc3nn[nH]n3)C2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H29N5O2S/c1-21(2,3)15-11-14(12-16(19(15)28)22(4,5)6)13-17-20(29)27(9-10-30-17)8-7-18-23-25-26-24-18/h9-13,28H,7-8H2,1-6H3,(H,23,24,25,26)
InChIKeyXPHBRJXOOKAAJA-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.13
Rot. Bonds4

About 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[2-(2H-tetrazol-5-yl)ethyl]-1,4-thiazin-3-one

2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[2-(2H-tetrazol-5-yl)ethyl]-1,4-thiazin-3-one (PubChem CID 57168053) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[2-(2H-tetrazol-5-yl)ethyl]-1,4-thiazin-3-one.

Molecular Properties

Compound Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[2-(2H-tetrazol-5-yl)ethyl]-1,4-thiazin-3-one
PubChem CID57168053
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[2-(2H-tetrazol-5-yl)ethyl]-1,4-thiazin-3-one
SMILESCC(C)(C)c1cc(C=C2SC=CN(CCc3nn[nH]n3)C2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H29N5O2S/c1-21(2,3)15-11-14(12-16(19(15)28)22(4,5)6)13-17-20(29)27(9-10-30-17)8-7-18-23-25-26-24-18/h9-13,28H,7-8H2,1-6H3,(H,23,24,25,26)
InChIKeyXPHBRJXOOKAAJA-UHFFFAOYSA-N
XLogP4.13
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.13
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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Related Compounds

(2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[6-(2H-tetrazol-5-yl)hexyl]-1,4-thiazin-3-one
CID 19423077
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidin-4-one
CID 18936436
5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidin-4-one
CID 54012810
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[3-(2H-tetrazol-5-yl)propyl]-1,4-benzothiazin-3-one
CID 57169058
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidin-4-one
CID 173311055
5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 75587600
2-[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetonitrile
CID 54120060
(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethyl-1,2-thiazolidine-3,4-dione
CID 87846165
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126220422
(5Z)-3-cyclopropyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18936371
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyl-1,3-thiazol-4-one
CID 142109495
(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one
CID 50943264

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[2-(2H-tetrazol-5-yl)ethyl]-1,4-thiazin-3-one?
The IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[2-(2H-tetrazol-5-yl)ethyl]-1,4-thiazin-3-one (CID 57168053) is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[2-(2H-tetrazol-5-yl)ethyl]-1,4-thiazin-3-one.
What is the SMILES notation for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[2-(2H-tetrazol-5-yl)ethyl]-1,4-thiazin-3-one?
The canonical SMILES for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[2-(2H-tetrazol-5-yl)ethyl]-1,4-thiazin-3-one is CC(C)(C)c1cc(C=C2SC=CN(CCc3nn[nH]n3)C2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[2-(2H-tetrazol-5-yl)ethyl]-1,4-thiazin-3-one?
The InChIKey is XPHBRJXOOKAAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-21(2,3)15-11-14(12-16(19(15)28)22(4,5)6)13-17-20(29)27(9-10-30-17)8-7-18-23-25-26-24-18/h9-13,28H,7-8H2,1-6H3,(H,23,24,25,26).
What are the key properties of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[2-(2H-tetrazol-5-yl)ethyl]-1,4-thiazin-3-one?
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[2-(2H-tetrazol-5-yl)ethyl]-1,4-thiazin-3-one has a molecular weight of 427.57 g/mol, XLogP of 4.13, 4 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]-4-[2-(2H-tetrazol-5-yl)ethyl]-1,4-thiazin-3-one is sourced from PubChem (CID 57168053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).