(13E)-13-[(4-bromophenyl)-hydroxymethylidene]-3-thia-1,11-diazapentacyclo[10.8.0.02,9.04,8.014,19]icosa-2(9),4(8),11,14,16,18-hexaen-10-one

C24H17BrN2O2S — CID 135909633

IUPAC(13E)-13-[(4-bromophenyl)-hydroxymethylidene]-3-thia-1,11-diazapentacyclo[10.8.0.02,9.04,8.014,19]icosa-2(9),4(8),11,14,16,18-hexaen-10-one
SMILESO=c1nc2n(c3sc4c(c13)CCC4)Cc1ccccc1/C2=C(\O)c1ccc(Br)cc1
InChIInChI=1S/C24H17BrN2O2S/c25-15-10-8-13(9-11-15)21(28)19-16-5-2-1-4-14(16)12-27-22(19)26-23(29)20-17-6-3-7-18(17)30-24(20)27/h1-2,4-5,8-11,28H,3,6-7,12H2/b21-19+
InChIKeyOLTYVIGZGSRSNJ-XUTLUUPISA-N
MW477.38 g/mol
LogP5.55
Rot. Bonds1

About (13E)-13-[(4-bromophenyl)-hydroxymethylidene]-3-thia-1,11-diazapentacyclo[10.8.0.02,9.04,8.014,19]icosa-2(9),4(8),11,14,16,18-hexaen-10-one

(13E)-13-[(4-bromophenyl)-hydroxymethylidene]-3-thia-1,11-diazapentacyclo[10.8.0.02,9.04,8.014,19]icosa-2(9),4(8),11,14,16,18-hexaen-10-one (PubChem CID 135909633) has the molecular formula C24H17BrN2O2S and a molecular weight of 477.38 g/mol. Its IUPAC name is (13E)-13-[(4-bromophenyl)-hydroxymethylidene]-3-thia-1,11-diazapentacyclo[10.8.0.02,9.04,8.014,19]icosa-2(9),4(8),11,14,16,18-hexaen-10-one.

Molecular Properties

Compound Name(13E)-13-[(4-bromophenyl)-hydroxymethylidene]-3-thia-1,11-diazapentacyclo[10.8.0.02,9.04,8.014,19]icosa-2(9),4(8),11,14,16,18-hexaen-10-one
PubChem CID135909633
Molecular FormulaC24H17BrN2O2S
Molecular Weight477.38 g/mol
Exact Mass476.02
IUPAC Name(13E)-13-[(4-bromophenyl)-hydroxymethylidene]-3-thia-1,11-diazapentacyclo[10.8.0.02,9.04,8.014,19]icosa-2(9),4(8),11,14,16,18-hexaen-10-one
SMILESO=c1nc2n(c3sc4c(c13)CCC4)Cc1ccccc1/C2=C(\O)c1ccc(Br)cc1
InChIInChI=1S/C24H17BrN2O2S/c25-15-10-8-13(9-11-15)21(28)19-16-5-2-1-4-14(16)12-27-22(19)26-23(29)20-17-6-3-7-18(17)30-24(20)27/h1-2,4-5,8-11,28H,3,6-7,12H2/b21-19+
InChIKeyOLTYVIGZGSRSNJ-XUTLUUPISA-N
XLogP5.55
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.38
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (13E)-13-[(4-bromophenyl)-hydroxymethylidene]-3-thia-1,11-diazapentacyclo[10.8.0.02,9.04,8.014,19]icosa-2(9),4(8),11,14,16,18-hexaen-10-one?
The IUPAC name of (13E)-13-[(4-bromophenyl)-hydroxymethylidene]-3-thia-1,11-diazapentacyclo[10.8.0.02,9.04,8.014,19]icosa-2(9),4(8),11,14,16,18-hexaen-10-one (CID 135909633) is (13E)-13-[(4-bromophenyl)-hydroxymethylidene]-3-thia-1,11-diazapentacyclo[10.8.0.02,9.04,8.014,19]icosa-2(9),4(8),11,14,16,18-hexaen-10-one.
What is the SMILES notation for (13E)-13-[(4-bromophenyl)-hydroxymethylidene]-3-thia-1,11-diazapentacyclo[10.8.0.02,9.04,8.014,19]icosa-2(9),4(8),11,14,16,18-hexaen-10-one?
The canonical SMILES for (13E)-13-[(4-bromophenyl)-hydroxymethylidene]-3-thia-1,11-diazapentacyclo[10.8.0.02,9.04,8.014,19]icosa-2(9),4(8),11,14,16,18-hexaen-10-one is O=c1nc2n(c3sc4c(c13)CCC4)Cc1ccccc1/C2=C(\O)c1ccc(Br)cc1.
What is the InChIKey of (13E)-13-[(4-bromophenyl)-hydroxymethylidene]-3-thia-1,11-diazapentacyclo[10.8.0.02,9.04,8.014,19]icosa-2(9),4(8),11,14,16,18-hexaen-10-one?
The InChIKey is OLTYVIGZGSRSNJ-XUTLUUPISA-N. The full InChI is InChI=1S/C24H17BrN2O2S/c25-15-10-8-13(9-11-15)21(28)19-16-5-2-1-4-14(16)12-27-22(19)26-23(29)20-17-6-3-7-18(17)30-24(20)27/h1-2,4-5,8-11,28H,3,6-7,12H2/b21-19+.
What are the key properties of (13E)-13-[(4-bromophenyl)-hydroxymethylidene]-3-thia-1,11-diazapentacyclo[10.8.0.02,9.04,8.014,19]icosa-2(9),4(8),11,14,16,18-hexaen-10-one?
(13E)-13-[(4-bromophenyl)-hydroxymethylidene]-3-thia-1,11-diazapentacyclo[10.8.0.02,9.04,8.014,19]icosa-2(9),4(8),11,14,16,18-hexaen-10-one has a molecular weight of 477.38 g/mol, XLogP of 5.55, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13E)-13-[(4-bromophenyl)-hydroxymethylidene]-3-thia-1,11-diazapentacyclo[10.8.0.02,9.04,8.014,19]icosa-2(9),4(8),11,14,16,18-hexaen-10-one is sourced from PubChem (CID 135909633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).