(14Z)-14-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C36H28BrClN2O4S — CID 6519807

About (14Z)-14-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(14Z)-14-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 6519807) has the molecular formula C36H28BrClN2O4S and a molecular weight of 700.05 g/mol. Its IUPAC name is (14Z)-14-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-11-(2-methoxyphenyl)-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: (14Z)-14-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 6519807
• Molecular Formula: C36H28BrClN2O4S
• Molecular Weight: 700.05 g/mol
• Exact Mass: 698.06
• IUPAC Name: (14Z)-14-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: COc1ccccc1C1C2=C(N=c3s/c(=C\c4cc(Br)c(OCc5ccccc5Cl)c(OC)c4)c(=O)n31)c1ccccc1CC2
• InChI: InChI=1S/C36H28BrClN2O4S/c1-42-29-14-8-6-12-25(29)33-26-16-15-22-9-3-5-11-24(22)32(26)39-36-40(33)35(41)31(45-36)19-21-17-27(37)34(30(18-21)43-2)44-20-23-10-4-7-13-28(23)38/h3-14,17-19,33H,15-16,20H2,1-2H3/b31-19-
• InChIKey: GZPKTTWWCZFYQL-DXJNIWACSA-N
• XLogP: 7.33
• TPSA: 62.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.05
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (14Z)-14-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-11-(2-methoxyphenyl)-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 (14Z)-14-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 6519807) is (14Z)-14-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-11-(2-methoxyphenyl)-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 (14Z)-14-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-11-(2-methoxyphenyl)-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 (14Z)-14-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is COc1ccccc1C1C2=C(N=c3s/c(=C\c4cc(Br)c(OCc5ccccc5Cl)c(OC)c4)c(=O)n31)c1ccccc1CC2.

What is the InChIKey of (14Z)-14-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-11-(2-methoxyphenyl)-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 GZPKTTWWCZFYQL-DXJNIWACSA-N. The full InChI is InChI=1S/C36H28BrClN2O4S/c1-42-29-14-8-6-12-25(29)33-26-16-15-22-9-3-5-11-24(22)32(26)39-36-40(33)35(41)31(45-36)19-21-17-27(37)34(30(18-21)43-2)44-20-23-10-4-7-13-28(23)38/h3-14,17-19,33H,15-16,20H2,1-2H3/b31-19-.

What are the key properties of (14Z)-14-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

(14Z)-14-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-11-(2-methoxyphenyl)-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 700.05 g/mol, XLogP of 7.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (14Z)-14-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-11-(2-methoxyphenyl)-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 6519807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).