6-[(2E,4Z)-6-chloro-2-methylhexa-2,4-dienyl]-N-[(2-chlorophenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide

C28H24Cl2N2OS — CID 143446448

About 6-[(2E,4Z)-6-chloro-2-methylhexa-2,4-dienyl]-N-[(2-chlorophenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide

6-[(2E,4Z)-6-chloro-2-methylhexa-2,4-dienyl]-N-[(2-chlorophenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 143446448) has the molecular formula C28H24Cl2N2OS and a molecular weight of 507.49 g/mol. Its IUPAC name is 6-[(2E,4Z)-6-chloro-2-methylhexa-2,4-dienyl]-N-[(2-chlorophenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(2E,4Z)-6-chloro-2-methylhexa-2,4-dienyl]-N-[(2-chlorophenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 143446448
• Molecular Formula: C28H24Cl2N2OS
• Molecular Weight: 507.49 g/mol
• Exact Mass: 506.10
• IUPAC Name: 6-[(2E,4Z)-6-chloro-2-methylhexa-2,4-dienyl]-N-[(2-chlorophenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: C/C(=C\C=C/CCl)CC1=Nc2cc(C(=O)NCc3ccccc3Cl)ccc2Sc2ccccc21
• InChI: InChI=1S/C28H24Cl2N2OS/c1-19(8-6-7-15-29)16-24-22-10-3-5-12-26(22)34-27-14-13-20(17-25(27)32-24)28(33)31-18-21-9-2-4-11-23(21)30/h2-14,17H,15-16,18H2,1H3,(H,31,33)/b7-6-,19-8+
• InChIKey: FGZUZNPWZHAVFK-HOWRVZNXSA-N
• XLogP: 7.99
• TPSA: 41.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.49
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2E,4Z)-6-chloro-2-methylhexa-2,4-dienyl]-N-[(2-chlorophenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of 6-[(2E,4Z)-6-chloro-2-methylhexa-2,4-dienyl]-N-[(2-chlorophenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide (CID 143446448) is 6-[(2E,4Z)-6-chloro-2-methylhexa-2,4-dienyl]-N-[(2-chlorophenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for 6-[(2E,4Z)-6-chloro-2-methylhexa-2,4-dienyl]-N-[(2-chlorophenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for 6-[(2E,4Z)-6-chloro-2-methylhexa-2,4-dienyl]-N-[(2-chlorophenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide is C/C(=C\C=C/CCl)CC1=Nc2cc(C(=O)NCc3ccccc3Cl)ccc2Sc2ccccc21.

What is the InChIKey of 6-[(2E,4Z)-6-chloro-2-methylhexa-2,4-dienyl]-N-[(2-chlorophenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is FGZUZNPWZHAVFK-HOWRVZNXSA-N. The full InChI is InChI=1S/C28H24Cl2N2OS/c1-19(8-6-7-15-29)16-24-22-10-3-5-12-26(22)34-27-14-13-20(17-25(27)32-24)28(33)31-18-21-9-2-4-11-23(21)30/h2-14,17H,15-16,18H2,1H3,(H,31,33)/b7-6-,19-8+.

What are the key properties of 6-[(2E,4Z)-6-chloro-2-methylhexa-2,4-dienyl]-N-[(2-chlorophenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide?

6-[(2E,4Z)-6-chloro-2-methylhexa-2,4-dienyl]-N-[(2-chlorophenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 507.49 g/mol, XLogP of 7.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2E,4Z)-6-chloro-2-methylhexa-2,4-dienyl]-N-[(2-chlorophenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 143446448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).