(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

C29H22Cl2N2O4S — CID 124539143

IUPAC(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
SMILESCOc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5cc(Cl)cc(Cl)c5O)c(=O)n42)c2ccccc2CC3)cc1OC
InChIInChI=1S/C29H22Cl2N2O4S/c1-36-22-10-8-16(12-23(22)37-2)26-20-9-7-15-5-3-4-6-19(15)25(20)32-29-33(26)28(35)24(38-29)13-17-11-18(30)14-21(31)27(17)34/h3-6,8,10-14,26,34H,7,9H2,1-2H3/b24-13-/t26-/m1/s1
InChIKeyMPQBOFWWGWAQPR-NFYDWNOTSA-N
MW565.48 g/mol
LogP5.35
Rot. Bonds4

About (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

(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 (PubChem CID 124539143) has the molecular formula C29H22Cl2N2O4S and a molecular weight of 565.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124539143
Molecular FormulaC29H22Cl2N2O4S
Molecular Weight565.48 g/mol
Exact Mass564.07
IUPAC Name(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
SMILESCOc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5cc(Cl)cc(Cl)c5O)c(=O)n42)c2ccccc2CC3)cc1OC
InChIInChI=1S/C29H22Cl2N2O4S/c1-36-22-10-8-16(12-23(22)37-2)26-20-9-7-15-5-3-4-6-19(15)25(20)32-29-33(26)28(35)24(38-29)13-17-11-18(30)14-21(31)27(17)34/h3-6,8,10-14,26,34H,7,9H2,1-2H3/b24-13-/t26-/m1/s1
InChIKeyMPQBOFWWGWAQPR-NFYDWNOTSA-N
XLogP5.35
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.48
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
11-(3,4-dimethoxyphenyl)-14-[(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 23944677
(11S,14E)-11-(3,4-dimethoxyphenyl)-14-[(2-hydroxy-3,5-diiodophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597634
(14Z)-11-(3,4-dimethoxyphenyl)-14-[(4-hydroxy-3,5-diiodophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 6529583
11-(3,4-dimethoxyphenyl)-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 3669279
(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
(11R,14Z)-11-(3,4-dimethoxyphenyl)-14-[(4-hydroxy-3-iodo-5-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 124597741
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
(11S,14Z)-14-[(3-bromo-4-hydroxy-5-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 124539202
(11R,14Z)-14-[(4,5-dimethoxy-2-nitrophenyl)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 124539195
(11R,14Z)-11-(3,4-dimethoxyphenyl)-14-[(4-fluorophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124631269
4-[[(11S)-11-(3,4-dimethoxyphenyl)-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]benzoic acid
CID 129441597

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5cc(Cl)cc(Cl)c5O)c(=O)n42)c2ccccc2CC3)cc1OC.
What is the InChIKey of (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?
The InChIKey is MPQBOFWWGWAQPR-NFYDWNOTSA-N. The full InChI is InChI=1S/C29H22Cl2N2O4S/c1-36-22-10-8-16(12-23(22)37-2)26-20-9-7-15-5-3-4-6-19(15)25(20)32-29-33(26)28(35)24(38-29)13-17-11-18(30)14-21(31)27(17)34/h3-6,8,10-14,26,34H,7,9H2,1-2H3/b24-13-/t26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 565.48 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124539143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).