(1R,8R,9S,14S,15R,19R)-17-(1,3-thiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,10,12-pentaene-16,18-dione

C21H16N2O2S — CID 98123261

IUPAC(1R,8R,9S,14S,15R,19R)-17-(1,3-thiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,10,12-pentaene-16,18-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1nccs1)[C@@H]1c3ccccc3[C@@H]2[C@H]2C=CC=C[C@@H]21
InChIInChI=1S/C21H16N2O2S/c24-19-17-15-11-5-1-2-6-12(11)16(14-8-4-3-7-13(14)15)18(17)20(25)23(19)21-22-9-10-26-21/h1-12,15-18H/t11-,12-,15-,16-,17+,18+/m0/s1
InChIKeyPLTCVYQUFQAGBO-WTSVTZNLSA-N
MW360.44 g/mol
LogP3.50
Rot. Bonds1

About (1R,8R,9S,14S,15R,19R)-17-(1,3-thiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,10,12-pentaene-16,18-dione

(1R,8R,9S,14S,15R,19R)-17-(1,3-thiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,10,12-pentaene-16,18-dione (PubChem CID 98123261) has the molecular formula C21H16N2O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is (1R,8R,9S,14S,15R,19R)-17-(1,3-thiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,10,12-pentaene-16,18-dione.

Molecular Properties

Compound Name(1R,8R,9S,14S,15R,19R)-17-(1,3-thiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,10,12-pentaene-16,18-dione
PubChem CID98123261
Molecular FormulaC21H16N2O2S
Molecular Weight360.44 g/mol
Exact Mass360.09
IUPAC Name(1R,8R,9S,14S,15R,19R)-17-(1,3-thiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,10,12-pentaene-16,18-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1nccs1)[C@@H]1c3ccccc3[C@@H]2[C@H]2C=CC=C[C@@H]21
InChIInChI=1S/C21H16N2O2S/c24-19-17-15-11-5-1-2-6-12(11)16(14-8-4-3-7-13(14)15)18(17)20(25)23(19)21-22-9-10-26-21/h1-12,15-18H/t11-,12-,15-,16-,17+,18+/m0/s1
InChIKeyPLTCVYQUFQAGBO-WTSVTZNLSA-N
XLogP3.50
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,8R,9S,14S,15R,19R)-17-(1,3-thiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,10,12-pentaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S,14S,15R,19R)-17-(1,3-thiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,10,12-pentaene-16,18-dione?
The IUPAC name of (1R,8R,9S,14S,15R,19R)-17-(1,3-thiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,10,12-pentaene-16,18-dione (CID 98123261) is (1R,8R,9S,14S,15R,19R)-17-(1,3-thiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,10,12-pentaene-16,18-dione.
What is the SMILES notation for (1R,8R,9S,14S,15R,19R)-17-(1,3-thiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,10,12-pentaene-16,18-dione?
The canonical SMILES for (1R,8R,9S,14S,15R,19R)-17-(1,3-thiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,10,12-pentaene-16,18-dione is O=C1[C@H]2[C@H](C(=O)N1c1nccs1)[C@@H]1c3ccccc3[C@@H]2[C@H]2C=CC=C[C@@H]21.
What is the InChIKey of (1R,8R,9S,14S,15R,19R)-17-(1,3-thiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,10,12-pentaene-16,18-dione?
The InChIKey is PLTCVYQUFQAGBO-WTSVTZNLSA-N. The full InChI is InChI=1S/C21H16N2O2S/c24-19-17-15-11-5-1-2-6-12(11)16(14-8-4-3-7-13(14)15)18(17)20(25)23(19)21-22-9-10-26-21/h1-12,15-18H/t11-,12-,15-,16-,17+,18+/m0/s1.
What are the key properties of (1R,8R,9S,14S,15R,19R)-17-(1,3-thiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,10,12-pentaene-16,18-dione?
(1R,8R,9S,14S,15R,19R)-17-(1,3-thiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,10,12-pentaene-16,18-dione has a molecular weight of 360.44 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S,14S,15R,19R)-17-(1,3-thiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,10,12-pentaene-16,18-dione is sourced from PubChem (CID 98123261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).