(11R,14E)-11-(4-chlorophenyl)-14-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C27H17Cl3N2O2S — CID 124584135

IUPAC(11R,14E)-11-(4-chlorophenyl)-14-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-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(Cl)cc(Cl)c2O)sc2n1[C@H](c1ccc(Cl)cc1)C1=C(N=2)c2ccccc2CC1
InChIInChI=1S/C27H17Cl3N2O2S/c28-17-8-5-15(6-9-17)24-20-10-7-14-3-1-2-4-19(14)23(20)31-27-32(24)26(34)22(35-27)12-16-11-18(29)13-21(30)25(16)33/h1-6,8-9,11-13,24,33H,7,10H2/b22-12+/t24-/m1/s1
InChIKeyHUPPKJFDVRVVOS-SEXPAEGTSA-N
MW539.87 g/mol
LogP5.98
Rot. Bonds2

About (11R,14E)-11-(4-chlorophenyl)-14-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(11R,14E)-11-(4-chlorophenyl)-14-[(3,5-dichloro-2-hydroxyphenyl)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 124584135) has the molecular formula C27H17Cl3N2O2S and a molecular weight of 539.87 g/mol. Its IUPAC name is (11R,14E)-11-(4-chlorophenyl)-14-[(3,5-dichloro-2-hydroxyphenyl)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(11R,14E)-11-(4-chlorophenyl)-14-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
PubChem CID124584135
Molecular FormulaC27H17Cl3N2O2S
Molecular Weight539.87 g/mol
Exact Mass538.01
IUPAC Name(11R,14E)-11-(4-chlorophenyl)-14-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-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(Cl)cc(Cl)c2O)sc2n1[C@H](c1ccc(Cl)cc1)C1=C(N=2)c2ccccc2CC1
InChIInChI=1S/C27H17Cl3N2O2S/c28-17-8-5-15(6-9-17)24-20-10-7-14-3-1-2-4-19(14)23(20)31-27-32(24)26(34)22(35-27)12-16-11-18(29)13-21(30)25(16)33/h1-6,8-9,11-13,24,33H,7,10H2/b22-12+/t24-/m1/s1
InChIKeyHUPPKJFDVRVVOS-SEXPAEGTSA-N
XLogP5.98
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.87
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (11R,14E)-11-(4-chlorophenyl)-14-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-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,14Z)-14-[(3,5-dichloro-2-hydroxyphenyl)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 124539143
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
(14E)-11-(4-chlorophenyl)-14-[(4-hydroxy-3,5-dinitrophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 6027692
(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
14-[(3-chloro-4-hydroxy-5-methoxyphenyl)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 23803715
(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
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-[(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
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
11-(4-chlorophenyl)-14-[(E)-3-phenylprop-2-enylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23916743
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
(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

Frequently Asked Questions

What is the IUPAC name of (11R,14E)-11-(4-chlorophenyl)-14-[(3,5-dichloro-2-hydroxyphenyl)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 (11R,14E)-11-(4-chlorophenyl)-14-[(3,5-dichloro-2-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 124584135) is (11R,14E)-11-(4-chlorophenyl)-14-[(3,5-dichloro-2-hydroxyphenyl)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 (11R,14E)-11-(4-chlorophenyl)-14-[(3,5-dichloro-2-hydroxyphenyl)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 (11R,14E)-11-(4-chlorophenyl)-14-[(3,5-dichloro-2-hydroxyphenyl)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\c2cc(Cl)cc(Cl)c2O)sc2n1[C@H](c1ccc(Cl)cc1)C1=C(N=2)c2ccccc2CC1.
What is the InChIKey of (11R,14E)-11-(4-chlorophenyl)-14-[(3,5-dichloro-2-hydroxyphenyl)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 HUPPKJFDVRVVOS-SEXPAEGTSA-N. The full InChI is InChI=1S/C27H17Cl3N2O2S/c28-17-8-5-15(6-9-17)24-20-10-7-14-3-1-2-4-19(14)23(20)31-27-32(24)26(34)22(35-27)12-16-11-18(29)13-21(30)25(16)33/h1-6,8-9,11-13,24,33H,7,10H2/b22-12+/t24-/m1/s1.
What are the key properties of (11R,14E)-11-(4-chlorophenyl)-14-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
(11R,14E)-11-(4-chlorophenyl)-14-[(3,5-dichloro-2-hydroxyphenyl)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 539.87 g/mol, XLogP of 5.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,14E)-11-(4-chlorophenyl)-14-[(3,5-dichloro-2-hydroxyphenyl)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 124584135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).