(1R,2R,6R,7R)-4-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C23H24N2O2S — CID 98335824

IUPAC(1R,2R,6R,7R)-4-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1sc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2CC[C@H]3C2=C(C)C)nc1-c1ccccc1
InChIInChI=1S/C23H24N2O2S/c1-4-16-20(13-8-6-5-7-9-13)24-23(28-16)25-21(26)18-14-10-11-15(17(14)12(2)3)19(18)22(25)27/h5-9,14-15,18-19H,4,10-11H2,1-3H3/t14-,15-,18+,19+/m0/s1
InChIKeySJECLOIEXPEKND-ILRDRHFLSA-N
MW392.52 g/mol
LogP4.85
Rot. Bonds3

About (1R,2R,6R,7R)-4-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2R,6R,7R)-4-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 98335824) has the molecular formula C23H24N2O2S and a molecular weight of 392.52 g/mol. Its IUPAC name is (1R,2R,6R,7R)-4-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7R)-4-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID98335824
Molecular FormulaC23H24N2O2S
Molecular Weight392.52 g/mol
Exact Mass392.16
IUPAC Name(1R,2R,6R,7R)-4-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1sc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2CC[C@H]3C2=C(C)C)nc1-c1ccccc1
InChIInChI=1S/C23H24N2O2S/c1-4-16-20(13-8-6-5-7-9-13)24-23(28-16)25-21(26)18-14-10-11-15(17(14)12(2)3)19(18)22(25)27/h5-9,14-15,18-19H,4,10-11H2,1-3H3/t14-,15-,18+,19+/m0/s1
InChIKeySJECLOIEXPEKND-ILRDRHFLSA-N
XLogP4.85
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R)-4-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2R,6R,7R)-4-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 98335824) is (1R,2R,6R,7R)-4-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7R)-4-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2R,6R,7R)-4-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is CCc1sc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2CC[C@H]3C2=C(C)C)nc1-c1ccccc1.
What is the InChIKey of (1R,2R,6R,7R)-4-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is SJECLOIEXPEKND-ILRDRHFLSA-N. The full InChI is InChI=1S/C23H24N2O2S/c1-4-16-20(13-8-6-5-7-9-13)24-23(28-16)25-21(26)18-14-10-11-15(17(14)12(2)3)19(18)22(25)27/h5-9,14-15,18-19H,4,10-11H2,1-3H3/t14-,15-,18+,19+/m0/s1.
What are the key properties of (1R,2R,6R,7R)-4-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2R,6R,7R)-4-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 392.52 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R)-4-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 98335824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).