(1S,2R,6R,7S,8R,12S)-3,5-diphenyl-10-(1,3-thiazol-2-yl)-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

C24H18N4O3S — CID 54752666

IUPAC(1S,2R,6R,7S,8R,12S)-3,5-diphenyl-10-(1,3-thiazol-2-yl)-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
SMILESO=C1[C@@H]2[C@@H]3O[C@@H]([C@H]4C(c5ccccc5)=NN(c5ccccc5)[C@@H]34)[C@@H]2C(=O)N1c1nccs1
InChIInChI=1S/C24H18N4O3S/c29-22-15-16(23(30)27(22)24-25-11-12-32-24)21-19-17(20(15)31-21)18(13-7-3-1-4-8-13)26-28(19)14-9-5-2-6-10-14/h1-12,15-17,19-21H/t15-,16+,17+,19-,20-,21+/m1/s1
InChIKeyTUWBJURTGXALQK-IPTGWOMKSA-N
MW442.50 g/mol
LogP2.94
Rot. Bonds3

About (1S,2R,6R,7S,8R,12S)-3,5-diphenyl-10-(1,3-thiazol-2-yl)-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

(1S,2R,6R,7S,8R,12S)-3,5-diphenyl-10-(1,3-thiazol-2-yl)-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (PubChem CID 54752666) has the molecular formula C24H18N4O3S and a molecular weight of 442.50 g/mol. Its IUPAC name is (1S,2R,6R,7S,8R,12S)-3,5-diphenyl-10-(1,3-thiazol-2-yl)-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S,8R,12S)-3,5-diphenyl-10-(1,3-thiazol-2-yl)-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
PubChem CID54752666
Molecular FormulaC24H18N4O3S
Molecular Weight442.50 g/mol
Exact Mass442.11
IUPAC Name(1S,2R,6R,7S,8R,12S)-3,5-diphenyl-10-(1,3-thiazol-2-yl)-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
SMILESO=C1[C@@H]2[C@@H]3O[C@@H]([C@H]4C(c5ccccc5)=NN(c5ccccc5)[C@@H]34)[C@@H]2C(=O)N1c1nccs1
InChIInChI=1S/C24H18N4O3S/c29-22-15-16(23(30)27(22)24-25-11-12-32-24)21-19-17(20(15)31-21)18(13-7-3-1-4-8-13)26-28(19)14-9-5-2-6-10-14/h1-12,15-17,19-21H/t15-,16+,17+,19-,20-,21+/m1/s1
InChIKeyTUWBJURTGXALQK-IPTGWOMKSA-N
XLogP2.94
TPSA75.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,7S,8R,12S)-3,5-diphenyl-10-(1,3-thiazol-2-yl)-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S,8R,12S)-3,5-diphenyl-10-(1,3-thiazol-2-yl)-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The IUPAC name of (1S,2R,6R,7S,8R,12S)-3,5-diphenyl-10-(1,3-thiazol-2-yl)-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (CID 54752666) is (1S,2R,6R,7S,8R,12S)-3,5-diphenyl-10-(1,3-thiazol-2-yl)-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.
What is the SMILES notation for (1S,2R,6R,7S,8R,12S)-3,5-diphenyl-10-(1,3-thiazol-2-yl)-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The canonical SMILES for (1S,2R,6R,7S,8R,12S)-3,5-diphenyl-10-(1,3-thiazol-2-yl)-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is O=C1[C@@H]2[C@@H]3O[C@@H]([C@H]4C(c5ccccc5)=NN(c5ccccc5)[C@@H]34)[C@@H]2C(=O)N1c1nccs1.
What is the InChIKey of (1S,2R,6R,7S,8R,12S)-3,5-diphenyl-10-(1,3-thiazol-2-yl)-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The InChIKey is TUWBJURTGXALQK-IPTGWOMKSA-N. The full InChI is InChI=1S/C24H18N4O3S/c29-22-15-16(23(30)27(22)24-25-11-12-32-24)21-19-17(20(15)31-21)18(13-7-3-1-4-8-13)26-28(19)14-9-5-2-6-10-14/h1-12,15-17,19-21H/t15-,16+,17+,19-,20-,21+/m1/s1.
What are the key properties of (1S,2R,6R,7S,8R,12S)-3,5-diphenyl-10-(1,3-thiazol-2-yl)-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
(1S,2R,6R,7S,8R,12S)-3,5-diphenyl-10-(1,3-thiazol-2-yl)-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione has a molecular weight of 442.50 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S,8R,12S)-3,5-diphenyl-10-(1,3-thiazol-2-yl)-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is sourced from PubChem (CID 54752666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).