6-(4-bromophenyl)-N'-(2-phenylacetyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide

C28H20BrN3O2S — CID 58872247

IUPAC6-(4-bromophenyl)-N'-(2-phenylacetyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide
SMILESO=C(Cc1ccccc1)NNC(=O)c1ccc2c(c1)N=C(c1ccc(Br)cc1)c1ccccc1S2
InChIInChI=1S/C28H20BrN3O2S/c29-21-13-10-19(11-14-21)27-22-8-4-5-9-24(22)35-25-15-12-20(17-23(25)30-27)28(34)32-31-26(33)16-18-6-2-1-3-7-18/h1-15,17H,16H2,(H,31,33)(H,32,34)
InChIKeyZIBAXXWBQVYQGS-UHFFFAOYSA-N
MW542.46 g/mol
LogP6.09
Rot. Bonds4

About 6-(4-bromophenyl)-N'-(2-phenylacetyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide

6-(4-bromophenyl)-N'-(2-phenylacetyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide (PubChem CID 58872247) has the molecular formula C28H20BrN3O2S and a molecular weight of 542.46 g/mol. Its IUPAC name is 6-(4-bromophenyl)-N'-(2-phenylacetyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide.

Molecular Properties

Compound Name6-(4-bromophenyl)-N'-(2-phenylacetyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide
PubChem CID58872247
Molecular FormulaC28H20BrN3O2S
Molecular Weight542.46 g/mol
Exact Mass541.05
IUPAC Name6-(4-bromophenyl)-N'-(2-phenylacetyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide
SMILESO=C(Cc1ccccc1)NNC(=O)c1ccc2c(c1)N=C(c1ccc(Br)cc1)c1ccccc1S2
InChIInChI=1S/C28H20BrN3O2S/c29-21-13-10-19(11-14-21)27-22-8-4-5-9-24(22)35-25-15-12-20(17-23(25)30-27)28(34)32-31-26(33)16-18-6-2-1-3-7-18/h1-15,17H,16H2,(H,31,33)(H,32,34)
InChIKeyZIBAXXWBQVYQGS-UHFFFAOYSA-N
XLogP6.09
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.46
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(4-bromophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872329
4-bromo-N'-(2-phenylacetyl)benzohydrazide
CID 2304118
N-[(2,4-dihydroxyphenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482698
6-(4-methylphenyl)-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 143817633
N'-benzoyl-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-chlorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N'-(2-phenylacetyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-[(4-sulfamoylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 159021963
N'-benzoyl-6-(4-cyanophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-benzyl-6-(4-cyanophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-cyanophenyl)-N-(2-ethoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-cyanophenyl)-N'-(2-phenylacetyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-cyanophenyl)-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-cyanophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 160654439
6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482894
6-(4-chloro-3-fluorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42640906
6-(3-chlorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482485
6-(3,4-dichlorophenyl)-N-(3-methylbutyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871975
N-(azepan-1-yl)-6-(3-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482707
ethyl 4-[3-(methoxycarbamoyl)benzo[b][1,4]benzothiazepin-6-yl]benzoate;ethyl 4-[3-[(4-sulfamoylphenyl)methylcarbamoyl]benzo[b][1,4]benzothiazepin-6-yl]benzoate
CID 145482856

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-N'-(2-phenylacetyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide?
The IUPAC name of 6-(4-bromophenyl)-N'-(2-phenylacetyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide (CID 58872247) is 6-(4-bromophenyl)-N'-(2-phenylacetyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide.
What is the SMILES notation for 6-(4-bromophenyl)-N'-(2-phenylacetyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide?
The canonical SMILES for 6-(4-bromophenyl)-N'-(2-phenylacetyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide is O=C(Cc1ccccc1)NNC(=O)c1ccc2c(c1)N=C(c1ccc(Br)cc1)c1ccccc1S2.
What is the InChIKey of 6-(4-bromophenyl)-N'-(2-phenylacetyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide?
The InChIKey is ZIBAXXWBQVYQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BrN3O2S/c29-21-13-10-19(11-14-21)27-22-8-4-5-9-24(22)35-25-15-12-20(17-23(25)30-27)28(34)32-31-26(33)16-18-6-2-1-3-7-18/h1-15,17H,16H2,(H,31,33)(H,32,34).
What are the key properties of 6-(4-bromophenyl)-N'-(2-phenylacetyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide?
6-(4-bromophenyl)-N'-(2-phenylacetyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide has a molecular weight of 542.46 g/mol, XLogP of 6.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-N'-(2-phenylacetyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide is sourced from PubChem (CID 58872247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).