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

C34H24BrClN2O2S — CID 6526590

IUPAC(14Z)-14-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESO=c1/c(=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)sc2n1C(c1ccccc1)C1=C(N=2)c2ccccc2CC1
InChIInChI=1S/C34H24BrClN2O2S/c35-28-18-22(12-17-29(28)40-20-21-10-14-25(36)15-11-21)19-30-33(39)38-32(24-7-2-1-3-8-24)27-16-13-23-6-4-5-9-26(23)31(27)37-34(38)41-30/h1-12,14-15,17-19,32H,13,16,20H2/b30-19-
InChIKeySCDWEUVAEQUQLJ-FSGOGVSDSA-N
MW640.00 g/mol
LogP7.31
Rot. Bonds5

About (14Z)-14-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-11-phenyl-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-[(4-chlorophenyl)methoxy]phenyl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 6526590) has the molecular formula C34H24BrClN2O2S and a molecular weight of 640.00 g/mol. Its IUPAC name is (14Z)-14-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-11-phenyl-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-[(4-chlorophenyl)methoxy]phenyl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
PubChem CID6526590
Molecular FormulaC34H24BrClN2O2S
Molecular Weight640.00 g/mol
Exact Mass638.04
IUPAC Name(14Z)-14-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESO=c1/c(=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)sc2n1C(c1ccccc1)C1=C(N=2)c2ccccc2CC1
InChIInChI=1S/C34H24BrClN2O2S/c35-28-18-22(12-17-29(28)40-20-21-10-14-25(36)15-11-21)19-30-33(39)38-32(24-7-2-1-3-8-24)27-16-13-23-6-4-5-9-26(23)31(27)37-34(38)41-30/h1-12,14-15,17-19,32H,13,16,20H2/b30-19-
InChIKeySCDWEUVAEQUQLJ-FSGOGVSDSA-N
XLogP7.31
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.00
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(11R,14E)-14-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597277
(11R,14E)-14-[(3-bromo-4-ethoxyphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124539280
(11R,14Z)-11-(4-bromophenyl)-14-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597399
(11R,14E)-11-(4-bromophenyl)-14-[[3-[(4-chlorophenyl)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 124597323
14-[(3-bromo-4-methylphenyl)methylidene]-11-(4-chlorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23745508
(11R,14E)-14-[(3-bromo-4-ethoxyphenyl)methylidene]-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124596570
(11S,14E)-14-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124600147
(11S,14E)-14-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124530844
(11R,14E)-14-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597791
(14Z)-14-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 6522674
(11R)-14-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 129443390
14-[(3-bromo-4-hydroxyphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23774650

Frequently Asked Questions

What is the IUPAC name of (14Z)-14-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-11-phenyl-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-[(4-chlorophenyl)methoxy]phenyl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 6526590) is (14Z)-14-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-11-phenyl-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-[(4-chlorophenyl)methoxy]phenyl]methylidene]-11-phenyl-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-[(4-chlorophenyl)methoxy]phenyl]methylidene]-11-phenyl-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)cc3)c(Br)c2)sc2n1C(c1ccccc1)C1=C(N=2)c2ccccc2CC1.
What is the InChIKey of (14Z)-14-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-11-phenyl-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 SCDWEUVAEQUQLJ-FSGOGVSDSA-N. The full InChI is InChI=1S/C34H24BrClN2O2S/c35-28-18-22(12-17-29(28)40-20-21-10-14-25(36)15-11-21)19-30-33(39)38-32(24-7-2-1-3-8-24)27-16-13-23-6-4-5-9-26(23)31(27)37-34(38)41-30/h1-12,14-15,17-19,32H,13,16,20H2/b30-19-.
What are the key properties of (14Z)-14-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-11-phenyl-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-[(4-chlorophenyl)methoxy]phenyl]methylidene]-11-phenyl-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 640.00 g/mol, XLogP of 7.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14Z)-14-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-11-phenyl-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 6526590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).