(14E)-14-[(5-bromo-2-hydroxyphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),12,15,17,19-hexaen-11-one

C25H19BrN2O2S — CID 135576465

IUPAC(14E)-14-[(5-bromo-2-hydroxyphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),12,15,17,19-hexaen-11-one
SMILESO=c1nc2n(c3sc4c(c13)CCCC4)Cc1ccccc1/C2=C\c1cc(Br)ccc1O
InChIInChI=1S/C25H19BrN2O2S/c26-16-9-10-20(29)15(11-16)12-19-17-6-2-1-5-14(17)13-28-23(19)27-24(30)22-18-7-3-4-8-21(18)31-25(22)28/h1-2,5-6,9-12,29H,3-4,7-8,13H2/b19-12+
InChIKeyHDBBUBASSXOZIC-XDHOZWIPSA-N
MW491.41 g/mol
LogP5.76
Rot. Bonds1

About (14E)-14-[(5-bromo-2-hydroxyphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),12,15,17,19-hexaen-11-one

(14E)-14-[(5-bromo-2-hydroxyphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),12,15,17,19-hexaen-11-one (PubChem CID 135576465) has the molecular formula C25H19BrN2O2S and a molecular weight of 491.41 g/mol. Its IUPAC name is (14E)-14-[(5-bromo-2-hydroxyphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),12,15,17,19-hexaen-11-one.

Molecular Properties

Compound Name(14E)-14-[(5-bromo-2-hydroxyphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),12,15,17,19-hexaen-11-one
PubChem CID135576465
Molecular FormulaC25H19BrN2O2S
Molecular Weight491.41 g/mol
Exact Mass490.04
IUPAC Name(14E)-14-[(5-bromo-2-hydroxyphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),12,15,17,19-hexaen-11-one
SMILESO=c1nc2n(c3sc4c(c13)CCCC4)Cc1ccccc1/C2=C\c1cc(Br)ccc1O
InChIInChI=1S/C25H19BrN2O2S/c26-16-9-10-20(29)15(11-16)12-19-17-6-2-1-5-14(17)13-28-23(19)27-24(30)22-18-7-3-4-8-21(18)31-25(22)28/h1-2,5-6,9-12,29H,3-4,7-8,13H2/b19-12+
InChIKeyHDBBUBASSXOZIC-XDHOZWIPSA-N
XLogP5.76
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.41
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (14E)-14-[(5-bromo-2-hydroxyphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),12,15,17,19-hexaen-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (14E)-14-[(5-bromo-2-hydroxyphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),12,15,17,19-hexaen-11-one?
The IUPAC name of (14E)-14-[(5-bromo-2-hydroxyphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),12,15,17,19-hexaen-11-one (CID 135576465) is (14E)-14-[(5-bromo-2-hydroxyphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),12,15,17,19-hexaen-11-one.
What is the SMILES notation for (14E)-14-[(5-bromo-2-hydroxyphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),12,15,17,19-hexaen-11-one?
The canonical SMILES for (14E)-14-[(5-bromo-2-hydroxyphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),12,15,17,19-hexaen-11-one is O=c1nc2n(c3sc4c(c13)CCCC4)Cc1ccccc1/C2=C\c1cc(Br)ccc1O.
What is the InChIKey of (14E)-14-[(5-bromo-2-hydroxyphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),12,15,17,19-hexaen-11-one?
The InChIKey is HDBBUBASSXOZIC-XDHOZWIPSA-N. The full InChI is InChI=1S/C25H19BrN2O2S/c26-16-9-10-20(29)15(11-16)12-19-17-6-2-1-5-14(17)13-28-23(19)27-24(30)22-18-7-3-4-8-21(18)31-25(22)28/h1-2,5-6,9-12,29H,3-4,7-8,13H2/b19-12+.
What are the key properties of (14E)-14-[(5-bromo-2-hydroxyphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),12,15,17,19-hexaen-11-one?
(14E)-14-[(5-bromo-2-hydroxyphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),12,15,17,19-hexaen-11-one has a molecular weight of 491.41 g/mol, XLogP of 5.76, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14E)-14-[(5-bromo-2-hydroxyphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),12,15,17,19-hexaen-11-one is sourced from PubChem (CID 135576465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).