[2-[(E)-[(11R)-11-(4-bromophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl] acetate

C29H21BrN2O3S — CID 124538920

About [2-[(E)-[(11R)-11-(4-bromophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl] acetate

[2-[(E)-[(11R)-11-(4-bromophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl] acetate (PubChem CID 124538920) has the molecular formula C29H21BrN2O3S and a molecular weight of 557.47 g/mol. Its IUPAC name is [2-[(E)-[(11R)-11-(4-bromophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl] acetate.

Molecular Properties

• Compound Name: [2-[(E)-[(11R)-11-(4-bromophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl] acetate
• PubChem CID: 124538920
• Molecular Formula: C29H21BrN2O3S
• Molecular Weight: 557.47 g/mol
• Exact Mass: 556.05
• IUPAC Name: [2-[(E)-[(11R)-11-(4-bromophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl] acetate
• SMILES: CC(=O)Oc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1
• InChI: InChI=1S/C29H21BrN2O3S/c1-17(33)35-24-9-5-3-7-20(24)16-25-28(34)32-27(19-10-13-21(30)14-11-19)23-15-12-18-6-2-4-8-22(18)26(23)31-29(32)36-25/h2-11,13-14,16,27H,12,15H2,1H3/b25-16+/t27-/m1/s1
• InChIKey: KJBUKRCLUNDKPH-QTTRZTASSA-N
• XLogP: 5.01
• TPSA: 60.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.47
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[(11R)-11-(4-bromophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl] acetate?

The IUPAC name of [2-[(E)-[(11R)-11-(4-bromophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl] acetate (CID 124538920) is [2-[(E)-[(11R)-11-(4-bromophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl] acetate.

What is the SMILES notation for [2-[(E)-[(11R)-11-(4-bromophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl] acetate?

The canonical SMILES for [2-[(E)-[(11R)-11-(4-bromophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl] acetate is CC(=O)Oc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1.

What is the InChIKey of [2-[(E)-[(11R)-11-(4-bromophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl] acetate?

The InChIKey is KJBUKRCLUNDKPH-QTTRZTASSA-N. The full InChI is InChI=1S/C29H21BrN2O3S/c1-17(33)35-24-9-5-3-7-20(24)16-25-28(34)32-27(19-10-13-21(30)14-11-19)23-15-12-18-6-2-4-8-22(18)26(23)31-29(32)36-25/h2-11,13-14,16,27H,12,15H2,1H3/b25-16+/t27-/m1/s1.

What are the key properties of [2-[(E)-[(11R)-11-(4-bromophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl] acetate?

[2-[(E)-[(11R)-11-(4-bromophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl] acetate has a molecular weight of 557.47 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-[(11R)-11-(4-bromophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 124538920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).