(2Z)-2-benzylidene-N-[2-(dipropylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C24H29N3O2S — CID 46374338

IUPAC(2Z)-2-benzylidene-N-[2-(dipropylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCCCN(CCC)CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1)S2
InChIInChI=1S/C24H29N3O2S/c1-3-13-27(14-4-2)15-12-25-23(28)19-10-11-21-20(17-19)26-24(29)22(30-21)16-18-8-6-5-7-9-18/h5-11,16-17H,3-4,12-15H2,1-2H3,(H,25,28)(H,26,29)/b22-16-
InChIKeyBVQSTJFZRIGREY-JWGURIENSA-N
MW423.58 g/mol
LogP4.62
Rot. Bonds9

About (2Z)-2-benzylidene-N-[2-(dipropylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

(2Z)-2-benzylidene-N-[2-(dipropylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 46374338) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is (2Z)-2-benzylidene-N-[2-(dipropylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2Z)-2-benzylidene-N-[2-(dipropylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID46374338
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name(2Z)-2-benzylidene-N-[2-(dipropylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCCCN(CCC)CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1)S2
InChIInChI=1S/C24H29N3O2S/c1-3-13-27(14-4-2)15-12-25-23(28)19-10-11-21-20(17-19)26-24(29)22(30-21)16-18-8-6-5-7-9-18/h5-11,16-17H,3-4,12-15H2,1-2H3,(H,25,28)(H,26,29)/b22-16-
InChIKeyBVQSTJFZRIGREY-JWGURIENSA-N
XLogP4.62
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzylidene-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 5045164
(2Z)-2-benzylidene-N-[2-[[(2R)-butan-2-yl]-cyclohexylamino]ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 92697278
2-benzylidene-N-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 5124006
(2E)-2-[(2-chlorophenyl)methylidene]-N-[3-[ethyl(propyl)amino]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 6069942
(2Z)-2-benzylidene-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 6256870
2-benzylidene-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3273973
(2Z)-2-benzylidene-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 45105242
2-benzylidene-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 5045166
N-[2-(dimethylamino)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide;hydrochloride
CID 171149937
(2Z)-2-benzylidene-N-[2-(cyclohexen-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46374326
(2Z)-2-benzylidene-N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 92697276
N-[2-[butyl(methyl)amino]ethyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
CID 4307945

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidene-N-[2-(dipropylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2Z)-2-benzylidene-N-[2-(dipropylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 46374338) is (2Z)-2-benzylidene-N-[2-(dipropylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2Z)-2-benzylidene-N-[2-(dipropylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2Z)-2-benzylidene-N-[2-(dipropylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is CCCN(CCC)CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1)S2.
What is the InChIKey of (2Z)-2-benzylidene-N-[2-(dipropylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is BVQSTJFZRIGREY-JWGURIENSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-3-13-27(14-4-2)15-12-25-23(28)19-10-11-21-20(17-19)26-24(29)22(30-21)16-18-8-6-5-7-9-18/h5-11,16-17H,3-4,12-15H2,1-2H3,(H,25,28)(H,26,29)/b22-16-.
What are the key properties of (2Z)-2-benzylidene-N-[2-(dipropylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
(2Z)-2-benzylidene-N-[2-(dipropylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 423.58 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-benzylidene-N-[2-(dipropylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46374338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).