5-[(3-chlorophenyl)methyl]-N-[2-(methoxyamino)ethyl]-11-methylidene-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C25H24ClN3O4S — CID 144671207

IUPAC5-[(3-chlorophenyl)methyl]-N-[2-(methoxyamino)ethyl]-11-methylidene-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESC=S1(=O)c2ccccc2C(=O)N(Cc2cccc(Cl)c2)c2cc(C(=O)NCCNOC)ccc21
InChIInChI=1S/C25H24ClN3O4S/c1-33-28-13-12-27-24(30)18-10-11-23-21(15-18)29(16-17-6-5-7-19(26)14-17)25(31)20-8-3-4-9-22(20)34(23,2)32/h3-11,14-15,28H,2,12-13,16H2,1H3,(H,27,30)
InChIKeyWYTWMHXSDGLGAG-UHFFFAOYSA-N
MW498.00 g/mol
LogP3.52
Rot. Bonds7

About 5-[(3-chlorophenyl)methyl]-N-[2-(methoxyamino)ethyl]-11-methylidene-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

5-[(3-chlorophenyl)methyl]-N-[2-(methoxyamino)ethyl]-11-methylidene-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 144671207) has the molecular formula C25H24ClN3O4S and a molecular weight of 498.00 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-N-[2-(methoxyamino)ethyl]-11-methylidene-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-N-[2-(methoxyamino)ethyl]-11-methylidene-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID144671207
Molecular FormulaC25H24ClN3O4S
Molecular Weight498.00 g/mol
Exact Mass497.12
IUPAC Name5-[(3-chlorophenyl)methyl]-N-[2-(methoxyamino)ethyl]-11-methylidene-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESC=S1(=O)c2ccccc2C(=O)N(Cc2cccc(Cl)c2)c2cc(C(=O)NCCNOC)ccc21
InChIInChI=1S/C25H24ClN3O4S/c1-33-28-13-12-27-24(30)18-10-11-23-21(15-18)29(16-17-6-5-7-19(26)14-17)25(31)20-8-3-4-9-22(20)34(23,2)32/h3-11,14-15,28H,2,12-13,16H2,1H3,(H,27,30)
InChIKeyWYTWMHXSDGLGAG-UHFFFAOYSA-N
XLogP3.52
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.00
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[(3-chlorophenyl)methyl]-N-[2-(methoxyamino)ethyl]-11-methylidene-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(azepan-1-ium-1-yl)propyl]-5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4296042
5-[(3-chlorophenyl)methyl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 95712987
ethyl 4-[[5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]piperidine-1-carboxylate
CID 46374051
N-butyl-5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861144
N-(2-aminoethyl)-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 90297855
5-[(3-chlorophenyl)methyl]-N-(3-ethoxypropyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 3496922
(11S)-N-benzyl-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92697142
5-[(3-chlorophenyl)methyl]-N-(2-cyanoethyl)-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4131230
N-butyl-5-[(4-fluorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861195
(11R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 98227832
5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 3512872
(11R)-5-[(3-chlorophenyl)methyl]-N-[3-(dipropylamino)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 94486686

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-N-[2-(methoxyamino)ethyl]-11-methylidene-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-N-[2-(methoxyamino)ethyl]-11-methylidene-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 144671207) is 5-[(3-chlorophenyl)methyl]-N-[2-(methoxyamino)ethyl]-11-methylidene-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-N-[2-(methoxyamino)ethyl]-11-methylidene-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-N-[2-(methoxyamino)ethyl]-11-methylidene-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is C=S1(=O)c2ccccc2C(=O)N(Cc2cccc(Cl)c2)c2cc(C(=O)NCCNOC)ccc21.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-N-[2-(methoxyamino)ethyl]-11-methylidene-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is WYTWMHXSDGLGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O4S/c1-33-28-13-12-27-24(30)18-10-11-23-21(15-18)29(16-17-6-5-7-19(26)14-17)25(31)20-8-3-4-9-22(20)34(23,2)32/h3-11,14-15,28H,2,12-13,16H2,1H3,(H,27,30).
What are the key properties of 5-[(3-chlorophenyl)methyl]-N-[2-(methoxyamino)ethyl]-11-methylidene-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
5-[(3-chlorophenyl)methyl]-N-[2-(methoxyamino)ethyl]-11-methylidene-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 498.00 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-N-[2-(methoxyamino)ethyl]-11-methylidene-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 144671207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).