(2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-4-(2H-tetrazol-5-ylmethyl)-1,4-benzothiazin-3-one

C19H17N5O2S — CID 70342747

IUPAC(2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-4-(2H-tetrazol-5-ylmethyl)-1,4-benzothiazin-3-one
SMILESCc1cc(/C=C2\Sc3ccccc3N(Cc3nn[nH]n3)C2=O)cc(C)c1O
InChIInChI=1S/C19H17N5O2S/c1-11-7-13(8-12(2)18(11)25)9-16-19(26)24(10-17-20-22-23-21-17)14-5-3-4-6-15(14)27-16/h3-9,25H,10H2,1-2H3,(H,20,21,22,23)/b16-9-
InChIKeyRECHHVMVRKXCQX-SXGWCWSVSA-N
MW379.45 g/mol
LogP3.20
Rot. Bonds3

About (2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-4-(2H-tetrazol-5-ylmethyl)-1,4-benzothiazin-3-one

(2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-4-(2H-tetrazol-5-ylmethyl)-1,4-benzothiazin-3-one (PubChem CID 70342747) has the molecular formula C19H17N5O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is (2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-4-(2H-tetrazol-5-ylmethyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-4-(2H-tetrazol-5-ylmethyl)-1,4-benzothiazin-3-one
PubChem CID70342747
Molecular FormulaC19H17N5O2S
Molecular Weight379.45 g/mol
Exact Mass379.11
IUPAC Name(2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-4-(2H-tetrazol-5-ylmethyl)-1,4-benzothiazin-3-one
SMILESCc1cc(/C=C2\Sc3ccccc3N(Cc3nn[nH]n3)C2=O)cc(C)c1O
InChIInChI=1S/C19H17N5O2S/c1-11-7-13(8-12(2)18(11)25)9-16-19(26)24(10-17-20-22-23-21-17)14-5-3-4-6-15(14)27-16/h3-9,25H,10H2,1-2H3,(H,20,21,22,23)/b16-9-
InChIKeyRECHHVMVRKXCQX-SXGWCWSVSA-N
XLogP3.20
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.20
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

2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-4-(2H-tetrazol-5-ylmethyl)-1,4-benzothiazin-3-one
CID 54261890
2-[(2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetic acid
CID 70271743
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[3-(2H-tetrazol-5-yl)propyl]-1,4-benzothiazin-3-one
CID 57169058
2-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetonitrile
CID 54061185
2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]acetic acid
CID 139048746
4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]butanoic acid
CID 57312380
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidin-4-one
CID 18936436
4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate
CID 3621378
(2Z)-2-benzylidene-4-octadecyl-1,4-benzothiazin-3-one
CID 139050499
(2E)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 46259232
4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate
CID 3647483
N-[(4-methylphenyl)methyl]-4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46373535

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-4-(2H-tetrazol-5-ylmethyl)-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-4-(2H-tetrazol-5-ylmethyl)-1,4-benzothiazin-3-one (CID 70342747) is (2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-4-(2H-tetrazol-5-ylmethyl)-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-4-(2H-tetrazol-5-ylmethyl)-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-4-(2H-tetrazol-5-ylmethyl)-1,4-benzothiazin-3-one is Cc1cc(/C=C2\Sc3ccccc3N(Cc3nn[nH]n3)C2=O)cc(C)c1O.
What is the InChIKey of (2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-4-(2H-tetrazol-5-ylmethyl)-1,4-benzothiazin-3-one?
The InChIKey is RECHHVMVRKXCQX-SXGWCWSVSA-N. The full InChI is InChI=1S/C19H17N5O2S/c1-11-7-13(8-12(2)18(11)25)9-16-19(26)24(10-17-20-22-23-21-17)14-5-3-4-6-15(14)27-16/h3-9,25H,10H2,1-2H3,(H,20,21,22,23)/b16-9-.
What are the key properties of (2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-4-(2H-tetrazol-5-ylmethyl)-1,4-benzothiazin-3-one?
(2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-4-(2H-tetrazol-5-ylmethyl)-1,4-benzothiazin-3-one has a molecular weight of 379.45 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-4-(2H-tetrazol-5-ylmethyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 70342747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).