14-[(4-chlorophenyl)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

C25H19ClN2OS — CID 5076971

IUPAC14-[(4-chlorophenyl)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)Cc1ccccc1C2=Cc1ccc(Cl)cc1
InChIInChI=1S/C25H19ClN2OS/c26-17-11-9-15(10-12-17)13-20-18-6-2-1-5-16(18)14-28-23(20)27-24(29)22-19-7-3-4-8-21(19)30-25(22)28/h1-2,5-6,9-13H,3-4,7-8,14H2
InChIKeyOAHQLRVJTOYAPV-UHFFFAOYSA-N
MW430.96 g/mol
LogP5.94
Rot. Bonds1

About 14-[(4-chlorophenyl)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

14-[(4-chlorophenyl)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 5076971) has the molecular formula C25H19ClN2OS and a molecular weight of 430.96 g/mol. Its IUPAC name is 14-[(4-chlorophenyl)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 Name14-[(4-chlorophenyl)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 CID5076971
Molecular FormulaC25H19ClN2OS
Molecular Weight430.96 g/mol
Exact Mass430.09
IUPAC Name14-[(4-chlorophenyl)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)Cc1ccccc1C2=Cc1ccc(Cl)cc1
InChIInChI=1S/C25H19ClN2OS/c26-17-11-9-15(10-12-17)13-20-18-6-2-1-5-16(18)14-28-23(20)27-24(29)22-19-7-3-4-8-21(19)30-25(22)28/h1-2,5-6,9-13H,3-4,7-8,14H2
InChIKeyOAHQLRVJTOYAPV-UHFFFAOYSA-N
XLogP5.94
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.96
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 14-[(4-chlorophenyl)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

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Frequently Asked Questions

What is the IUPAC name of 14-[(4-chlorophenyl)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 14-[(4-chlorophenyl)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 5076971) is 14-[(4-chlorophenyl)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 14-[(4-chlorophenyl)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 14-[(4-chlorophenyl)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)Cc1ccccc1C2=Cc1ccc(Cl)cc1.
What is the InChIKey of 14-[(4-chlorophenyl)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 OAHQLRVJTOYAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2OS/c26-17-11-9-15(10-12-17)13-20-18-6-2-1-5-16(18)14-28-23(20)27-24(29)22-19-7-3-4-8-21(19)30-25(22)28/h1-2,5-6,9-13H,3-4,7-8,14H2.
What are the key properties of 14-[(4-chlorophenyl)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?
14-[(4-chlorophenyl)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 430.96 g/mol, XLogP of 5.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[(4-chlorophenyl)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 5076971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).