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

C129H91Cl5N14O10S6 — CID 159021963

About 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

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 (PubChem CID 159021963) has the molecular formula C129H91Cl5N14O10S6 and a molecular weight of 2366.90 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159021963
• Molecular Formula: C129H91Cl5N14O10S6
• Molecular Weight: 2366.90 g/mol
• Exact Mass: 2362.38
• IUPAC Name: 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
• SMILES: CONC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2.NS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)N=C(c2ccc(Cl)cc2)c2ccccc2S3)cc1.O=C(Cc1ccccc1)NNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2.O=C(NCc1cccnc1)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2.O=C(NNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2)c1ccccc1
• InChI: InChI=1S/C28H20ClN3O2S.C27H20ClN3O3S2.C27H18ClN3O2S.C26H18ClN3OS.C21H15ClN2O2S/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;28-20-10-7-18(8-11-20)26-22-3-1-2-4-24(22)35-25-14-9-19(15-23(25)31-26)27(32)30-16-17-5-12-21(13-6-17)36(29,33)34;28-20-13-10-17(11-14-20)25-21-8-4-5-9-23(21)34-24-15-12-19(16-22(24)29-25)27(33)31-30-26(32)18-6-2-1-3-7-18;27-20-10-7-18(8-11-20)25-21-5-1-2-6-23(21)32-24-12-9-19(14-22(24)30-25)26(31)29-16-17-4-3-13-28-15-17;1-26-24-21(25)14-8-11-19-17(12-14)23-20(13-6-9-15(22)10-7-13)16-4-2-3-5-18(16)27-19/h1-15,17H,16H2,(H,31,33)(H,32,34);1-15H,16H2,(H,30,32)(H2,29,33,34);1-16H,(H,30,32)(H,31,33);1-15H,16H2,(H,29,31);2-12H,1H3,(H,24,25)
• InChIKey: JTUSDPRTFPBKTE-UHFFFAOYSA-N
• XLogP: 29.14
• TPSA: 347.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2366.90
LogP ≤ 5	29.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CONC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2.NS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)N=C(c2ccc(Cl)cc2)c2ccccc2S3)cc1.O=C(Cc1ccccc1)NNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2.O=C(NCc1cccnc1)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2.O=C(NNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2)c1ccccc1.

What is the InChIKey of 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?

The InChIKey is JTUSDPRTFPBKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN3O2S.C27H20ClN3O3S2.C27H18ClN3O2S.C26H18ClN3OS.C21H15ClN2O2S/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;28-20-10-7-18(8-11-20)26-22-3-1-2-4-24(22)35-25-14-9-19(15-23(25)31-26)27(32)30-16-17-5-12-21(13-6-17)36(29,33)34;28-20-13-10-17(11-14-20)25-21-8-4-5-9-23(21)34-24-15-12-19(16-22(24)29-25)27(33)31-30-26(32)18-6-2-1-3-7-18;27-20-10-7-18(8-11-20)25-21-5-1-2-6-23(21)32-24-12-9-19(14-22(24)30-25)26(31)29-16-17-4-3-13-28-15-17;1-26-24-21(25)14-8-11-19-17(12-14)23-20(13-6-9-15(22)10-7-13)16-4-2-3-5-18(16)27-19/h1-15,17H,16H2,(H,31,33)(H,32,34);1-15H,16H2,(H,30,32)(H2,29,33,34);1-16H,(H,30,32)(H,31,33);1-15H,16H2,(H,29,31);2-12H,1H3,(H,24,25).

What are the key properties of 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?

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 has a molecular weight of 2366.90 g/mol, XLogP of 29.14, 19 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159021963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).