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

C27H33N5O2S — CID 57169058

IUPAC2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[3-(2H-tetrazol-5-yl)propyl]-1,4-benzothiazin-3-one
SMILESCC(C)(C)c1cc(C=C2Sc3ccccc3N(CCCc3nn[nH]n3)C2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H33N5O2S/c1-26(2,3)18-14-17(15-19(24(18)33)27(4,5)6)16-22-25(34)32(13-9-12-23-28-30-31-29-23)20-10-7-8-11-21(20)35-22/h7-8,10-11,14-16,33H,9,12-13H2,1-6H3,(H,28,29,30,31)
InChIKeyWLSXZODRYKOCIK-UHFFFAOYSA-N
MW491.66 g/mol
LogP5.61
Rot. Bonds5

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

2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[3-(2H-tetrazol-5-yl)propyl]-1,4-benzothiazin-3-one (PubChem CID 57169058) has the molecular formula C27H33N5O2S and a molecular weight of 491.66 g/mol. Its IUPAC name is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[3-(2H-tetrazol-5-yl)propyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[3-(2H-tetrazol-5-yl)propyl]-1,4-benzothiazin-3-one
PubChem CID57169058
Molecular FormulaC27H33N5O2S
Molecular Weight491.66 g/mol
Exact Mass491.24
IUPAC Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[3-(2H-tetrazol-5-yl)propyl]-1,4-benzothiazin-3-one
SMILESCC(C)(C)c1cc(C=C2Sc3ccccc3N(CCCc3nn[nH]n3)C2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H33N5O2S/c1-26(2,3)18-14-17(15-19(24(18)33)27(4,5)6)16-22-25(34)32(13-9-12-23-28-30-31-29-23)20-10-7-8-11-21(20)35-22/h7-8,10-11,14-16,33H,9,12-13H2,1-6H3,(H,28,29,30,31)
InChIKeyWLSXZODRYKOCIK-UHFFFAOYSA-N
XLogP5.61
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.66
LogP ≤ 55.61
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

4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]butanoic acid
CID 57312380
(2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-4-(2H-tetrazol-5-ylmethyl)-1,4-benzothiazin-3-one
CID 70342747
2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-4-(2H-tetrazol-5-ylmethyl)-1,4-benzothiazin-3-one
CID 54261890
2-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetonitrile
CID 54061185
(2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[6-(2H-tetrazol-5-yl)hexyl]-1,4-thiazin-3-one
CID 19423077
(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126153325
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[2-(2H-tetrazol-5-yl)ethyl]-1,4-thiazin-3-one
CID 57168053
5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidin-4-one
CID 54012810
[2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]methylphosphonic acid
CID 54528640
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126220422
methyl 2-[(2Z)-2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetate
CID 70270380
2-[(2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetic acid
CID 70271743

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[3-(2H-tetrazol-5-yl)propyl]-1,4-benzothiazin-3-one?
The IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[3-(2H-tetrazol-5-yl)propyl]-1,4-benzothiazin-3-one (CID 57169058) is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[3-(2H-tetrazol-5-yl)propyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[3-(2H-tetrazol-5-yl)propyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[3-(2H-tetrazol-5-yl)propyl]-1,4-benzothiazin-3-one is CC(C)(C)c1cc(C=C2Sc3ccccc3N(CCCc3nn[nH]n3)C2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[3-(2H-tetrazol-5-yl)propyl]-1,4-benzothiazin-3-one?
The InChIKey is WLSXZODRYKOCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2S/c1-26(2,3)18-14-17(15-19(24(18)33)27(4,5)6)16-22-25(34)32(13-9-12-23-28-30-31-29-23)20-10-7-8-11-21(20)35-22/h7-8,10-11,14-16,33H,9,12-13H2,1-6H3,(H,28,29,30,31).
What are the key properties of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[3-(2H-tetrazol-5-yl)propyl]-1,4-benzothiazin-3-one?
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[3-(2H-tetrazol-5-yl)propyl]-1,4-benzothiazin-3-one has a molecular weight of 491.66 g/mol, XLogP of 5.61, 5 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-[3-(2H-tetrazol-5-yl)propyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 57169058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).