(11S,14Z)-11-(4-bromophenyl)-14-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C34H23BrCl2N2O2S — CID 124597490

About (11S,14Z)-11-(4-bromophenyl)-14-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(11S,14Z)-11-(4-bromophenyl)-14-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 124597490) has the molecular formula C34H23BrCl2N2O2S and a molecular weight of 674.45 g/mol. Its IUPAC name is (11S,14Z)-11-(4-bromophenyl)-14-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

Molecular Properties

• Compound Name: (11S,14Z)-11-(4-bromophenyl)-14-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 124597490
• Molecular Formula: C34H23BrCl2N2O2S
• Molecular Weight: 674.45 g/mol
• Exact Mass: 672.00
• IUPAC Name: (11S,14Z)-11-(4-bromophenyl)-14-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: O=c1/c(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)sc2n1[C@@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1
• InChI: InChI=1S/C34H23BrCl2N2O2S/c35-24-11-8-23(9-12-24)32-27-15-10-22-3-1-2-4-26(22)31(27)38-34-39(32)33(40)30(42-34)18-20-5-13-25(14-6-20)41-19-21-7-16-28(36)29(37)17-21/h1-9,11-14,16-18,32H,10,15,19H2/b30-18-/t32-/m0/s1
• InChIKey: ZQEJNENWWJAGPO-KFOJKGMOSA-N
• XLogP: 7.97
• TPSA: 43.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.45
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (11S,14Z)-11-(4-bromophenyl)-14-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The IUPAC name of (11S,14Z)-11-(4-bromophenyl)-14-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 124597490) is (11S,14Z)-11-(4-bromophenyl)-14-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

What is the SMILES notation for (11S,14Z)-11-(4-bromophenyl)-14-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The canonical SMILES for (11S,14Z)-11-(4-bromophenyl)-14-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is O=c1/c(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)sc2n1[C@@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1.

What is the InChIKey of (11S,14Z)-11-(4-bromophenyl)-14-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The InChIKey is ZQEJNENWWJAGPO-KFOJKGMOSA-N. The full InChI is InChI=1S/C34H23BrCl2N2O2S/c35-24-11-8-23(9-12-24)32-27-15-10-22-3-1-2-4-26(22)31(27)38-34-39(32)33(40)30(42-34)18-20-5-13-25(14-6-20)41-19-21-7-16-28(36)29(37)17-21/h1-9,11-14,16-18,32H,10,15,19H2/b30-18-/t32-/m0/s1.

What are the key properties of (11S,14Z)-11-(4-bromophenyl)-14-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

(11S,14Z)-11-(4-bromophenyl)-14-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one has a molecular weight of 674.45 g/mol, XLogP of 7.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,14Z)-11-(4-bromophenyl)-14-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is sourced from PubChem (CID 124597490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).