17-(4-phenyl-1,3-thiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C27H18N2O2S — CID 2876328

IUPAC17-(4-phenyl-1,3-thiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1c1nc(-c2ccccc2)cs1
InChIInChI=1S/C27H18N2O2S/c30-25-23-21-16-10-4-5-11-17(16)22(19-13-7-6-12-18(19)21)24(23)26(31)29(25)27-28-20(14-32-27)15-8-2-1-3-9-15/h1-14,21-24H
InChIKeyIKDRWQHOOLNCFI-UHFFFAOYSA-N
MW434.52 g/mol
LogP5.21
Rot. Bonds2

About 17-(4-phenyl-1,3-thiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

17-(4-phenyl-1,3-thiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 2876328) has the molecular formula C27H18N2O2S and a molecular weight of 434.52 g/mol. Its IUPAC name is 17-(4-phenyl-1,3-thiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name17-(4-phenyl-1,3-thiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID2876328
Molecular FormulaC27H18N2O2S
Molecular Weight434.52 g/mol
Exact Mass434.11
IUPAC Name17-(4-phenyl-1,3-thiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1c1nc(-c2ccccc2)cs1
InChIInChI=1S/C27H18N2O2S/c30-25-23-21-16-10-4-5-11-17(16)22(19-13-7-6-12-18(19)21)24(23)26(31)29(25)27-28-20(14-32-27)15-8-2-1-3-9-15/h1-14,21-24H
InChIKeyIKDRWQHOOLNCFI-UHFFFAOYSA-N
XLogP5.21
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 17-(4-phenyl-1,3-thiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(4-phenyl-1,3-thiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of 17-(4-phenyl-1,3-thiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 2876328) is 17-(4-phenyl-1,3-thiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for 17-(4-phenyl-1,3-thiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for 17-(4-phenyl-1,3-thiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is O=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1c1nc(-c2ccccc2)cs1.
What is the InChIKey of 17-(4-phenyl-1,3-thiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is IKDRWQHOOLNCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O2S/c30-25-23-21-16-10-4-5-11-17(16)22(19-13-7-6-12-18(19)21)24(23)26(31)29(25)27-28-20(14-32-27)15-8-2-1-3-9-15/h1-14,21-24H.
What are the key properties of 17-(4-phenyl-1,3-thiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
17-(4-phenyl-1,3-thiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 434.52 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4-phenyl-1,3-thiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 2876328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).