8-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-phenyl-4-(1,3-thiazol-2-yl)-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one

C24H23N5OS2 — CID 10389588

IUPAC8-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-phenyl-4-(1,3-thiazol-2-yl)-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one
SMILESCN(C)c1ccc(/C=C/C2=NN(c3ccccc3)C3(C2)SCC(=O)N3c2nccs2)cc1
InChIInChI=1S/C24H23N5OS2/c1-27(2)20-12-9-18(10-13-20)8-11-19-16-24(29(26-19)21-6-4-3-5-7-21)28(22(30)17-32-24)23-25-14-15-31-23/h3-15H,16-17H2,1-2H3/b11-8+
InChIKeySAQIUXLLLFYQNP-DHZHZOJOSA-N
MW461.62 g/mol
LogP4.92
Rot. Bonds5

About 8-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-phenyl-4-(1,3-thiazol-2-yl)-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one

8-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-phenyl-4-(1,3-thiazol-2-yl)-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one (PubChem CID 10389588) has the molecular formula C24H23N5OS2 and a molecular weight of 461.62 g/mol. Its IUPAC name is 8-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-phenyl-4-(1,3-thiazol-2-yl)-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one.

Molecular Properties

Compound Name8-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-phenyl-4-(1,3-thiazol-2-yl)-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one
PubChem CID10389588
Molecular FormulaC24H23N5OS2
Molecular Weight461.62 g/mol
Exact Mass461.13
IUPAC Name8-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-phenyl-4-(1,3-thiazol-2-yl)-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one
SMILESCN(C)c1ccc(/C=C/C2=NN(c3ccccc3)C3(C2)SCC(=O)N3c2nccs2)cc1
InChIInChI=1S/C24H23N5OS2/c1-27(2)20-12-9-18(10-13-20)8-11-19-16-24(29(26-19)21-6-4-3-5-7-21)28(22(30)17-32-24)23-25-14-15-31-23/h3-15H,16-17H2,1-2H3/b11-8+
InChIKeySAQIUXLLLFYQNP-DHZHZOJOSA-N
XLogP4.92
TPSA52.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.62
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-phenyl-4-(1,3-thiazol-2-yl)-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one?
The IUPAC name of 8-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-phenyl-4-(1,3-thiazol-2-yl)-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one (CID 10389588) is 8-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-phenyl-4-(1,3-thiazol-2-yl)-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one.
What is the SMILES notation for 8-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-phenyl-4-(1,3-thiazol-2-yl)-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one?
The canonical SMILES for 8-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-phenyl-4-(1,3-thiazol-2-yl)-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one is CN(C)c1ccc(/C=C/C2=NN(c3ccccc3)C3(C2)SCC(=O)N3c2nccs2)cc1.
What is the InChIKey of 8-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-phenyl-4-(1,3-thiazol-2-yl)-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one?
The InChIKey is SAQIUXLLLFYQNP-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H23N5OS2/c1-27(2)20-12-9-18(10-13-20)8-11-19-16-24(29(26-19)21-6-4-3-5-7-21)28(22(30)17-32-24)23-25-14-15-31-23/h3-15H,16-17H2,1-2H3/b11-8+.
What are the key properties of 8-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-phenyl-4-(1,3-thiazol-2-yl)-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one?
8-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-phenyl-4-(1,3-thiazol-2-yl)-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one has a molecular weight of 461.62 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-phenyl-4-(1,3-thiazol-2-yl)-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one is sourced from PubChem (CID 10389588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).