(11R,14Z)-14-[(5-bromo-2-hydroxyphenyl)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

C27H18Br2N2O2S — CID 124557514

IUPAC(11R,14Z)-14-[(5-bromo-2-hydroxyphenyl)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
SMILESO=c1/c(=C/c2cc(Br)ccc2O)sc2n1[C@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1
InChIInChI=1S/C27H18Br2N2O2S/c28-18-8-5-16(6-9-18)25-21-11-7-15-3-1-2-4-20(15)24(21)30-27-31(25)26(33)23(34-27)14-17-13-19(29)10-12-22(17)32/h1-6,8-10,12-14,25,32H,7,11H2/b23-14-/t25-/m1/s1
InChIKeyCKMISHTXGNXLES-CBYYHRJHSA-N
MW594.33 g/mol
LogP5.55
Rot. Bonds2

About (11R,14Z)-14-[(5-bromo-2-hydroxyphenyl)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

(11R,14Z)-14-[(5-bromo-2-hydroxyphenyl)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 (PubChem CID 124557514) has the molecular formula C27H18Br2N2O2S and a molecular weight of 594.33 g/mol. Its IUPAC name is (11R,14Z)-14-[(5-bromo-2-hydroxyphenyl)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.

Molecular Properties

Compound Name(11R,14Z)-14-[(5-bromo-2-hydroxyphenyl)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
PubChem CID124557514
Molecular FormulaC27H18Br2N2O2S
Molecular Weight594.33 g/mol
Exact Mass591.95
IUPAC Name(11R,14Z)-14-[(5-bromo-2-hydroxyphenyl)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
SMILESO=c1/c(=C/c2cc(Br)ccc2O)sc2n1[C@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1
InChIInChI=1S/C27H18Br2N2O2S/c28-18-8-5-16(6-9-18)25-21-11-7-15-3-1-2-4-20(15)24(21)30-27-31(25)26(33)23(34-27)14-17-13-19(29)10-12-22(17)32/h1-6,8-10,12-14,25,32H,7,11H2/b23-14-/t25-/m1/s1
InChIKeyCKMISHTXGNXLES-CBYYHRJHSA-N
XLogP5.55
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.33
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (11R,14Z)-14-[(5-bromo-2-hydroxyphenyl)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 with MolForge

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Related Compounds

(11S,14Z)-14-[(5-bromo-2-hydroxy-3-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 124597259
(11R,14Z)-11-(4-bromophenyl)-14-[(3,5-dibromo-2-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 124597304
14-[(2-hydroxyphenyl)methylidene]-11-(4-methylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 3882266
(11R,14E)-14-[(5-bromo-2-hydroxy-3-iodophenyl)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 124600641
(11R,14E)-14-[(3,5-dibromo-2-hydroxyphenyl)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 124603906
(11S,14Z)-14-[(3-bromo-2-hydroxy-5-nitrophenyl)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 124597258
(11S,14E)-14-[(5-bromo-2,4-dimethoxyphenyl)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 124597437
14-[(2-hydroxyphenyl)methylidene]-11-(4-propan-2-ylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23854049
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
[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
(11R,14E)-14-[(5-bromo-2-methoxyphenyl)methylidene]-11-(3,4-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124539234
(11S,14E)-11-(4-bromophenyl)-14-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597477

Frequently Asked Questions

What is the IUPAC name of (11R,14Z)-14-[(5-bromo-2-hydroxyphenyl)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?
The IUPAC name of (11R,14Z)-14-[(5-bromo-2-hydroxyphenyl)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 124557514) is (11R,14Z)-14-[(5-bromo-2-hydroxyphenyl)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.
What is the SMILES notation for (11R,14Z)-14-[(5-bromo-2-hydroxyphenyl)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?
The canonical SMILES for (11R,14Z)-14-[(5-bromo-2-hydroxyphenyl)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 is O=c1/c(=C/c2cc(Br)ccc2O)sc2n1[C@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1.
What is the InChIKey of (11R,14Z)-14-[(5-bromo-2-hydroxyphenyl)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?
The InChIKey is CKMISHTXGNXLES-CBYYHRJHSA-N. The full InChI is InChI=1S/C27H18Br2N2O2S/c28-18-8-5-16(6-9-18)25-21-11-7-15-3-1-2-4-20(15)24(21)30-27-31(25)26(33)23(34-27)14-17-13-19(29)10-12-22(17)32/h1-6,8-10,12-14,25,32H,7,11H2/b23-14-/t25-/m1/s1.
What are the key properties of (11R,14Z)-14-[(5-bromo-2-hydroxyphenyl)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?
(11R,14Z)-14-[(5-bromo-2-hydroxyphenyl)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 has a molecular weight of 594.33 g/mol, XLogP of 5.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,14Z)-14-[(5-bromo-2-hydroxyphenyl)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 is sourced from PubChem (CID 124557514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).