2-[hydroxy-(4-methylphenyl)methylidene]-14-phenyl-12-thia-10,17-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3,5,7,11(15),13-hexaen-16-one

C28H20N2O2S — CID 2384330

IUPAC2-[hydroxy-(4-methylphenyl)methylidene]-14-phenyl-12-thia-10,17-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3,5,7,11(15),13-hexaen-16-one
SMILESCc1ccc(C(O)=C2c3ccccc3Cn3c2nc(=O)c2c(-c4ccccc4)csc23)cc1
InChIInChI=1S/C28H20N2O2S/c1-17-11-13-19(14-12-17)25(31)23-21-10-6-5-9-20(21)15-30-26(23)29-27(32)24-22(16-33-28(24)30)18-7-3-2-4-8-18/h2-14,16,31H,15H2,1H3
InChIKeyKBMVGSJWSKHPLZ-UHFFFAOYSA-N
MW448.55 g/mol
LogP6.27
Rot. Bonds2

About 2-[hydroxy-(4-methylphenyl)methylidene]-14-phenyl-12-thia-10,17-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3,5,7,11(15),13-hexaen-16-one

2-[hydroxy-(4-methylphenyl)methylidene]-14-phenyl-12-thia-10,17-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3,5,7,11(15),13-hexaen-16-one (PubChem CID 2384330) has the molecular formula C28H20N2O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-[hydroxy-(4-methylphenyl)methylidene]-14-phenyl-12-thia-10,17-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3,5,7,11(15),13-hexaen-16-one.

Molecular Properties

Compound Name2-[hydroxy-(4-methylphenyl)methylidene]-14-phenyl-12-thia-10,17-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3,5,7,11(15),13-hexaen-16-one
PubChem CID2384330
Molecular FormulaC28H20N2O2S
Molecular Weight448.55 g/mol
Exact Mass448.12
IUPAC Name2-[hydroxy-(4-methylphenyl)methylidene]-14-phenyl-12-thia-10,17-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3,5,7,11(15),13-hexaen-16-one
SMILESCc1ccc(C(O)=C2c3ccccc3Cn3c2nc(=O)c2c(-c4ccccc4)csc23)cc1
InChIInChI=1S/C28H20N2O2S/c1-17-11-13-19(14-12-17)25(31)23-21-10-6-5-9-20(21)15-30-26(23)29-27(32)24-22(16-33-28(24)30)18-7-3-2-4-8-18/h2-14,16,31H,15H2,1H3
InChIKeyKBMVGSJWSKHPLZ-UHFFFAOYSA-N
XLogP6.27
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.55
LogP ≤ 56.27
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 2-[hydroxy-(4-methylphenyl)methylidene]-14-phenyl-12-thia-10,17-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3,5,7,11(15),13-hexaen-16-one?
The IUPAC name of 2-[hydroxy-(4-methylphenyl)methylidene]-14-phenyl-12-thia-10,17-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3,5,7,11(15),13-hexaen-16-one (CID 2384330) is 2-[hydroxy-(4-methylphenyl)methylidene]-14-phenyl-12-thia-10,17-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3,5,7,11(15),13-hexaen-16-one.
What is the SMILES notation for 2-[hydroxy-(4-methylphenyl)methylidene]-14-phenyl-12-thia-10,17-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3,5,7,11(15),13-hexaen-16-one?
The canonical SMILES for 2-[hydroxy-(4-methylphenyl)methylidene]-14-phenyl-12-thia-10,17-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3,5,7,11(15),13-hexaen-16-one is Cc1ccc(C(O)=C2c3ccccc3Cn3c2nc(=O)c2c(-c4ccccc4)csc23)cc1.
What is the InChIKey of 2-[hydroxy-(4-methylphenyl)methylidene]-14-phenyl-12-thia-10,17-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3,5,7,11(15),13-hexaen-16-one?
The InChIKey is KBMVGSJWSKHPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O2S/c1-17-11-13-19(14-12-17)25(31)23-21-10-6-5-9-20(21)15-30-26(23)29-27(32)24-22(16-33-28(24)30)18-7-3-2-4-8-18/h2-14,16,31H,15H2,1H3.
What are the key properties of 2-[hydroxy-(4-methylphenyl)methylidene]-14-phenyl-12-thia-10,17-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3,5,7,11(15),13-hexaen-16-one?
2-[hydroxy-(4-methylphenyl)methylidene]-14-phenyl-12-thia-10,17-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3,5,7,11(15),13-hexaen-16-one has a molecular weight of 448.55 g/mol, XLogP of 6.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(4-methylphenyl)methylidene]-14-phenyl-12-thia-10,17-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3,5,7,11(15),13-hexaen-16-one is sourced from PubChem (CID 2384330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).