(2Z)-2-benzylidene-6-(4-methylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one

C21H21N3O2S — CID 24793541

IUPAC(2Z)-2-benzylidene-6-(4-methylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one
SMILESCN1CCN(C(=O)c2ccc3c(c2)NC(=O)/C(=C/c2ccccc2)S3)CC1
InChIInChI=1S/C21H21N3O2S/c1-23-9-11-24(12-10-23)21(26)16-7-8-18-17(14-16)22-20(25)19(27-18)13-15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H,22,25)/b19-13-
InChIKeyIHSGWBYMRMKWDQ-UYRXBGFRSA-N
MW379.49 g/mol
LogP3.16
Rot. Bonds2

About (2Z)-2-benzylidene-6-(4-methylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one

(2Z)-2-benzylidene-6-(4-methylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one (PubChem CID 24793541) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is (2Z)-2-benzylidene-6-(4-methylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-2-benzylidene-6-(4-methylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one
PubChem CID24793541
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name(2Z)-2-benzylidene-6-(4-methylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one
SMILESCN1CCN(C(=O)c2ccc3c(c2)NC(=O)/C(=C/c2ccccc2)S3)CC1
InChIInChI=1S/C21H21N3O2S/c1-23-9-11-24(12-10-23)21(26)16-7-8-18-17(14-16)22-20(25)19(27-18)13-15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H,22,25)/b19-13-
InChIKeyIHSGWBYMRMKWDQ-UYRXBGFRSA-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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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidene-6-(4-methylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-2-benzylidene-6-(4-methylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one (CID 24793541) is (2Z)-2-benzylidene-6-(4-methylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-2-benzylidene-6-(4-methylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-2-benzylidene-6-(4-methylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one is CN1CCN(C(=O)c2ccc3c(c2)NC(=O)/C(=C/c2ccccc2)S3)CC1.
What is the InChIKey of (2Z)-2-benzylidene-6-(4-methylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one?
The InChIKey is IHSGWBYMRMKWDQ-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-23-9-11-24(12-10-23)21(26)16-7-8-18-17(14-16)22-20(25)19(27-18)13-15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H,22,25)/b19-13-.
What are the key properties of (2Z)-2-benzylidene-6-(4-methylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one?
(2Z)-2-benzylidene-6-(4-methylpiperazine-1-carbonyl)-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 (2Z)-2-benzylidene-6-(4-methylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 24793541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).