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

C28H20BrClN2OS — CID 23745508

IUPAC14-[(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
SMILESCc1ccc(C=c2sc3n(c2=O)C(c2ccc(Cl)cc2)C2=C(N=3)c3ccccc3CC2)cc1Br
InChIInChI=1S/C28H20BrClN2OS/c1-16-6-7-17(14-23(16)29)15-24-27(33)32-26(19-8-11-20(30)12-9-19)22-13-10-18-4-2-3-5-21(18)25(22)31-28(32)34-24/h2-9,11-12,14-15,26H,10,13H2,1H3
InChIKeyPXINCVKMKRCCLH-UHFFFAOYSA-N
MW547.91 g/mol
LogP6.04
Rot. Bonds2

About 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

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 (PubChem CID 23745508) has the molecular formula C28H20BrClN2OS and a molecular weight of 547.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-[(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
PubChem CID23745508
Molecular FormulaC28H20BrClN2OS
Molecular Weight547.91 g/mol
Exact Mass546.02
IUPAC Name14-[(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
SMILESCc1ccc(C=c2sc3n(c2=O)C(c2ccc(Cl)cc2)C2=C(N=3)c3ccccc3CC2)cc1Br
InChIInChI=1S/C28H20BrClN2OS/c1-16-6-7-17(14-23(16)29)15-24-27(33)32-26(19-8-11-20(30)12-9-19)22-13-10-18-4-2-3-5-21(18)25(22)31-28(32)34-24/h2-9,11-12,14-15,26H,10,13H2,1H3
InChIKeyPXINCVKMKRCCLH-UHFFFAOYSA-N
XLogP6.04
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.91
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

14-[(3-bromo-4-methylphenyl)methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23860945
11-(4-chlorophenyl)-14-[(4-hydroxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 3501212
(11R,14E)-14-[(3-bromo-4-methylphenyl)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 124631067
11-(4-chlorophenyl)-14-[(3-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23803742
(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
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
(11R,14Z)-14-[(3-bromo-4-methoxyphenyl)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 124580928
14-[(4-chlorophenyl)methylidene]-11-(4-ethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23774696
(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,14Z)-14-[(4-methylphenyl)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 124631004
(11R,14E)-11-(4-chlorophenyl)-14-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124531151
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C=c2sc3n(c2=O)C(c2ccc(Cl)cc2)C2=C(N=3)c3ccccc3CC2)cc1Br.
What is the InChIKey of 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?
The InChIKey is PXINCVKMKRCCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BrClN2OS/c1-16-6-7-17(14-23(16)29)15-24-27(33)32-26(19-8-11-20(30)12-9-19)22-13-10-18-4-2-3-5-21(18)25(22)31-28(32)34-24/h2-9,11-12,14-15,26H,10,13H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 547.91 g/mol, XLogP of 6.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23745508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).