2-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetonitrile

C25H28N2O2S — CID 54061185

IUPAC2-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetonitrile
SMILESCC(C)(C)c1cc(C=C2Sc3ccccc3N(CC#N)C2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H28N2O2S/c1-24(2,3)17-13-16(14-18(22(17)28)25(4,5)6)15-21-23(29)27(12-11-26)19-9-7-8-10-20(19)30-21/h7-10,13-15,28H,12H2,1-6H3
InChIKeyLZUUCHHGCPYINT-UHFFFAOYSA-N
MW420.58 g/mol
LogP5.99
Rot. Bonds2

About 2-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetonitrile

2-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetonitrile (PubChem CID 54061185) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is 2-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetonitrile
PubChem CID54061185
Molecular FormulaC25H28N2O2S
Molecular Weight420.58 g/mol
Exact Mass420.19
IUPAC Name2-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetonitrile
SMILESCC(C)(C)c1cc(C=C2Sc3ccccc3N(CC#N)C2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H28N2O2S/c1-24(2,3)17-13-16(14-18(22(17)28)25(4,5)6)15-21-23(29)27(12-11-26)19-9-7-8-10-20(19)30-21/h7-10,13-15,28H,12H2,1-6H3
InChIKeyLZUUCHHGCPYINT-UHFFFAOYSA-N
XLogP5.99
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]butanoic acid
CID 57312380
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[3-(2H-tetrazol-5-yl)propyl]-1,4-benzothiazin-3-one
CID 57169058
[2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]methylphosphonic acid
CID 54528640
2-[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetonitrile
CID 54120060
2-[(2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetic acid
CID 70271743
methyl 2-[(2Z)-2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetate
CID 70270380
(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126153325
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126220422
2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]acetic acid
CID 139048746
2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-4-(2H-tetrazol-5-ylmethyl)-1,4-benzothiazin-3-one
CID 54261890
(2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-4-(2H-tetrazol-5-ylmethyl)-1,4-benzothiazin-3-one
CID 70342747
5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910888

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetonitrile?
The IUPAC name of 2-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetonitrile (CID 54061185) is 2-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetonitrile?
The canonical SMILES for 2-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetonitrile is CC(C)(C)c1cc(C=C2Sc3ccccc3N(CC#N)C2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetonitrile?
The InChIKey is LZUUCHHGCPYINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-24(2,3)17-13-16(14-18(22(17)28)25(4,5)6)15-21-23(29)27(12-11-26)19-9-7-8-10-20(19)30-21/h7-10,13-15,28H,12H2,1-6H3.
What are the key properties of 2-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetonitrile?
2-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetonitrile has a molecular weight of 420.58 g/mol, XLogP of 5.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetonitrile is sourced from PubChem (CID 54061185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).