2-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one

C21H21N3O2S — CID 4307947

IUPAC2-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one
SMILESCN1CCN(C(=O)c2ccc(C=C3Sc4ccccc4NC3=O)cc2)CC1
InChIInChI=1S/C21H21N3O2S/c1-23-10-12-24(13-11-23)21(26)16-8-6-15(7-9-16)14-19-20(25)22-17-4-2-3-5-18(17)27-19/h2-9,14H,10-13H2,1H3,(H,22,25)
InChIKeyBHFGRWQCEWHKRV-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.16
Rot. Bonds2

About 2-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one

2-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one (PubChem CID 4307947) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 2-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one
PubChem CID4307947
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name2-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one
SMILESCN1CCN(C(=O)c2ccc(C=C3Sc4ccccc4NC3=O)cc2)CC1
InChIInChI=1S/C21H21N3O2S/c1-23-10-12-24(13-11-23)21(26)16-8-6-15(7-9-16)14-19-20(25)22-17-4-2-3-5-18(17)27-19/h2-9,14H,10-13H2,1H3,(H,22,25)
InChIKeyBHFGRWQCEWHKRV-UHFFFAOYSA-N
XLogP3.16
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 4275079
2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4278965
N-[4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl]acetamide
CID 7996424
2-benzylidene-6-(morpholine-4-carbonyl)-4H-1,4-benzothiazin-3-one
CID 4521443
(2E)-2-[(4-chlorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 2302262
3-methyl-5-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4762896
(2Z)-2-benzylidene-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one
CID 24792851
4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(thiophen-2-ylmethyl)benzamide
CID 4073346
ethyl 1-[(2Z)-2-benzylidene-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylate
CID 6257314
N-[2-[butyl(methyl)amino]ethyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
CID 4307945
N-[(4-fluorophenyl)methyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
CID 3485358
(5E)-5-[[4-(3-ethylazetidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 166236397

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one (CID 4307947) is 2-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one is CN1CCN(C(=O)c2ccc(C=C3Sc4ccccc4NC3=O)cc2)CC1.
What is the InChIKey of 2-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one?
The InChIKey is BHFGRWQCEWHKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-23-10-12-24(13-11-23)21(26)16-8-6-15(7-9-16)14-19-20(25)22-17-4-2-3-5-18(17)27-19/h2-9,14H,10-13H2,1H3,(H,22,25).
What are the key properties of 2-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one?
2-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one has a molecular weight of 379.49 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 4307947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).