ethenyl N-methyl-4-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]pyrazole-1-carboximidothioate

C22H19N5O2S2 — CID 142306321

IUPACethenyl N-methyl-4-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]pyrazole-1-carboximidothioate
SMILESC=CS/C(=N\C)n1cc(CNC(=O)c2ccc3c(c2)NC(=O)c2ccccc2S3)cn1
InChIInChI=1S/C22H19N5O2S2/c1-3-30-22(23-2)27-13-14(12-25-27)11-24-20(28)15-8-9-19-17(10-15)26-21(29)16-6-4-5-7-18(16)31-19/h3-10,12-13H,1,11H2,2H3,(H,24,28)(H,26,29)/b23-22-
InChIKeyBJDMDPZWLPANEJ-FCQUAONHSA-N
MW449.56 g/mol
LogP4.24
Rot. Bonds4

About ethenyl N-methyl-4-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]pyrazole-1-carboximidothioate

ethenyl N-methyl-4-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]pyrazole-1-carboximidothioate (PubChem CID 142306321) has the molecular formula C22H19N5O2S2 and a molecular weight of 449.56 g/mol. Its IUPAC name is ethenyl N-methyl-4-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]pyrazole-1-carboximidothioate.

Molecular Properties

Compound Nameethenyl N-methyl-4-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]pyrazole-1-carboximidothioate
PubChem CID142306321
Molecular FormulaC22H19N5O2S2
Molecular Weight449.56 g/mol
Exact Mass449.10
IUPAC Nameethenyl N-methyl-4-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]pyrazole-1-carboximidothioate
SMILESC=CS/C(=N\C)n1cc(CNC(=O)c2ccc3c(c2)NC(=O)c2ccccc2S3)cn1
InChIInChI=1S/C22H19N5O2S2/c1-3-30-22(23-2)27-13-14(12-25-27)11-24-20(28)15-8-9-19-17(10-15)26-21(29)16-6-4-5-7-18(16)31-19/h3-10,12-13H,1,11H2,2H3,(H,24,28)(H,26,29)/b23-22-
InChIKeyBJDMDPZWLPANEJ-FCQUAONHSA-N
XLogP4.24
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373322
N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4167770
methyl 2-[[5-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]sulfanyl]acetate
CID 126719731
N-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane
CID 145277615
N-(2-aminoethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;formic acid
CID 53481939
ethane;N-[[3-[(4-methoxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145277824
N-[[2-(2-methoxypyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719349
N-[[2-(4-nitrophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719294
N-[[6-(3-fluoro-4-hydroxyphenyl)-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 166957498
N-[3-(dibutylamino)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20885161
6-oxo-N-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4289211
N-[(Z)-2-(azepan-1-ylmethylsulfanyl)-3-(methylideneamino)prop-2-enyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane
CID 145277606

Frequently Asked Questions

What is the IUPAC name of ethenyl N-methyl-4-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]pyrazole-1-carboximidothioate?
The IUPAC name of ethenyl N-methyl-4-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]pyrazole-1-carboximidothioate (CID 142306321) is ethenyl N-methyl-4-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]pyrazole-1-carboximidothioate.
What is the SMILES notation for ethenyl N-methyl-4-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]pyrazole-1-carboximidothioate?
The canonical SMILES for ethenyl N-methyl-4-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]pyrazole-1-carboximidothioate is C=CS/C(=N\C)n1cc(CNC(=O)c2ccc3c(c2)NC(=O)c2ccccc2S3)cn1.
What is the InChIKey of ethenyl N-methyl-4-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]pyrazole-1-carboximidothioate?
The InChIKey is BJDMDPZWLPANEJ-FCQUAONHSA-N. The full InChI is InChI=1S/C22H19N5O2S2/c1-3-30-22(23-2)27-13-14(12-25-27)11-24-20(28)15-8-9-19-17(10-15)26-21(29)16-6-4-5-7-18(16)31-19/h3-10,12-13H,1,11H2,2H3,(H,24,28)(H,26,29)/b23-22-.
What are the key properties of ethenyl N-methyl-4-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]pyrazole-1-carboximidothioate?
ethenyl N-methyl-4-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]pyrazole-1-carboximidothioate has a molecular weight of 449.56 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl N-methyl-4-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]pyrazole-1-carboximidothioate is sourced from PubChem (CID 142306321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).