(10E)-10-[(3-chlorophenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

C22H15ClN2OS — CID 16554186

IUPAC(10E)-10-[(3-chlorophenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESO=c1c2c(-c3ccccc3)csc2nc2n1CC/C2=C\c1cccc(Cl)c1
InChIInChI=1S/C22H15ClN2OS/c23-17-8-4-5-14(12-17)11-16-9-10-25-20(16)24-21-19(22(25)26)18(13-27-21)15-6-2-1-3-7-15/h1-8,11-13H,9-10H2/b16-11+
InChIKeyQQGJBLWKRVZEMU-LFIBNONCSA-N
MW390.90 g/mol
LogP5.72
Rot. Bonds2

About (10E)-10-[(3-chlorophenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

(10E)-10-[(3-chlorophenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 16554186) has the molecular formula C22H15ClN2OS and a molecular weight of 390.90 g/mol. Its IUPAC name is (10E)-10-[(3-chlorophenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name(10E)-10-[(3-chlorophenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
PubChem CID16554186
Molecular FormulaC22H15ClN2OS
Molecular Weight390.90 g/mol
Exact Mass390.06
IUPAC Name(10E)-10-[(3-chlorophenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESO=c1c2c(-c3ccccc3)csc2nc2n1CC/C2=C\c1cccc(Cl)c1
InChIInChI=1S/C22H15ClN2OS/c23-17-8-4-5-14(12-17)11-16-9-10-25-20(16)24-21-19(22(25)26)18(13-27-21)15-6-2-1-3-7-15/h1-8,11-13H,9-10H2/b16-11+
InChIKeyQQGJBLWKRVZEMU-LFIBNONCSA-N
XLogP5.72
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.90
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (10E)-10-[(3-chlorophenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10E)-10-[(3-chlorophenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The IUPAC name of (10E)-10-[(3-chlorophenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 16554186) is (10E)-10-[(3-chlorophenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.
What is the SMILES notation for (10E)-10-[(3-chlorophenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The canonical SMILES for (10E)-10-[(3-chlorophenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is O=c1c2c(-c3ccccc3)csc2nc2n1CC/C2=C\c1cccc(Cl)c1.
What is the InChIKey of (10E)-10-[(3-chlorophenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The InChIKey is QQGJBLWKRVZEMU-LFIBNONCSA-N. The full InChI is InChI=1S/C22H15ClN2OS/c23-17-8-4-5-14(12-17)11-16-9-10-25-20(16)24-21-19(22(25)26)18(13-27-21)15-6-2-1-3-7-15/h1-8,11-13H,9-10H2/b16-11+.
What are the key properties of (10E)-10-[(3-chlorophenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
(10E)-10-[(3-chlorophenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one has a molecular weight of 390.90 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10E)-10-[(3-chlorophenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 16554186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).