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

C15H16N2O2S — CID 11902648

IUPAC(1S,2R,6R,7R)-10-propan-2-ylidene-4-(1,3-thiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC(C)=C1[C@H]2CC[C@@H]1[C@H]1C(=O)N(c3nccs3)C(=O)[C@@H]12
InChIInChI=1S/C15H16N2O2S/c1-7(2)10-8-3-4-9(10)12-11(8)13(18)17(14(12)19)15-16-5-6-20-15/h5-6,8-9,11-12H,3-4H2,1-2H3/t8-,9+,11-,12-/m1/s1
InChIKeyORKRBMWSAFGMBZ-RBLKWDMZSA-N
MW288.37 g/mol
LogP2.62
Rot. Bonds1

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

(1S,2R,6R,7R)-10-propan-2-ylidene-4-(1,3-thiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 11902648) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is (1S,2R,6R,7R)-10-propan-2-ylidene-4-(1,3-thiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6R,7R)-10-propan-2-ylidene-4-(1,3-thiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID11902648
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name(1S,2R,6R,7R)-10-propan-2-ylidene-4-(1,3-thiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC(C)=C1[C@H]2CC[C@@H]1[C@H]1C(=O)N(c3nccs3)C(=O)[C@@H]12
InChIInChI=1S/C15H16N2O2S/c1-7(2)10-8-3-4-9(10)12-11(8)13(18)17(14(12)19)15-16-5-6-20-15/h5-6,8-9,11-12H,3-4H2,1-2H3/t8-,9+,11-,12-/m1/s1
InChIKeyORKRBMWSAFGMBZ-RBLKWDMZSA-N
XLogP2.62
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.62
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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Related Compounds

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(3aR,4S,7S,7aR)-2-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98116197
4,10-bis(1,3-thiazol-2-yl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 2837510
(1R,2S,6S,7S)-4-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 40609579
(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
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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7R)-10-propan-2-ylidene-4-(1,3-thiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6R,7R)-10-propan-2-ylidene-4-(1,3-thiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 11902648) is (1S,2R,6R,7R)-10-propan-2-ylidene-4-(1,3-thiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6R,7R)-10-propan-2-ylidene-4-(1,3-thiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6R,7R)-10-propan-2-ylidene-4-(1,3-thiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is CC(C)=C1[C@H]2CC[C@@H]1[C@H]1C(=O)N(c3nccs3)C(=O)[C@@H]12.
What is the InChIKey of (1S,2R,6R,7R)-10-propan-2-ylidene-4-(1,3-thiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is ORKRBMWSAFGMBZ-RBLKWDMZSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-7(2)10-8-3-4-9(10)12-11(8)13(18)17(14(12)19)15-16-5-6-20-15/h5-6,8-9,11-12H,3-4H2,1-2H3/t8-,9+,11-,12-/m1/s1.
What are the key properties of (1S,2R,6R,7R)-10-propan-2-ylidene-4-(1,3-thiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6R,7R)-10-propan-2-ylidene-4-(1,3-thiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 288.37 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7R)-10-propan-2-ylidene-4-(1,3-thiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 11902648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).