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

C23H24N2O2S — CID 11902615

IUPAC(1R,2R,6S,7S)-4-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1ccc(-c2csc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3CC[C@@H]4C3=C(C)C)n2)cc1
InChIInChI=1S/C23H24N2O2S/c1-4-13-5-7-14(8-6-13)17-11-28-23(24-17)25-21(26)19-15-9-10-16(18(15)12(2)3)20(19)22(25)27/h5-8,11,15-16,19-20H,4,9-10H2,1-3H3/t15-,16+,19+,20-
InChIKeyTWJGMHCAJOYFQT-OBMJPTGESA-N
MW392.52 g/mol
LogP4.85
Rot. Bonds3

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

(1R,2R,6S,7S)-4-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 11902615) has the molecular formula C23H24N2O2S and a molecular weight of 392.52 g/mol. Its IUPAC name is (1R,2R,6S,7S)-4-[4-(4-ethylphenyl)-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,6S,7S)-4-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID11902615
Molecular FormulaC23H24N2O2S
Molecular Weight392.52 g/mol
Exact Mass392.16
IUPAC Name(1R,2R,6S,7S)-4-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1ccc(-c2csc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3CC[C@@H]4C3=C(C)C)n2)cc1
InChIInChI=1S/C23H24N2O2S/c1-4-13-5-7-14(8-6-13)17-11-28-23(24-17)25-21(26)19-15-9-10-16(18(15)12(2)3)20(19)22(25)27/h5-8,11,15-16,19-20H,4,9-10H2,1-3H3/t15-,16+,19+,20-
InChIKeyTWJGMHCAJOYFQT-OBMJPTGESA-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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Related Compounds

(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,3R,4R)-3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 129420429
1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
CID 42958604
(1R,2S,6S,7R)-4-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98336701
1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethanone
CID 63523872
17-[4-(4-methoxyphenyl)-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 2837111
4-(4-ethylphenyl)-2-methyl-1,3-thiazole
CID 19240269
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]propanamide
CID 8912384
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]propanamide
CID 8912402
3-[1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]triazol-4-yl]propanoic acid
CID 82369592
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(1-methyl-5-oxopyrrolidin-2-yl)acetamide
CID 138034476
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]propanamide
CID 8912412

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-4-[4-(4-ethylphenyl)-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,6S,7S)-4-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 11902615) is (1R,2R,6S,7S)-4-[4-(4-ethylphenyl)-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,6S,7S)-4-[4-(4-ethylphenyl)-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,6S,7S)-4-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is CCc1ccc(-c2csc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3CC[C@@H]4C3=C(C)C)n2)cc1.
What is the InChIKey of (1R,2R,6S,7S)-4-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is TWJGMHCAJOYFQT-OBMJPTGESA-N. The full InChI is InChI=1S/C23H24N2O2S/c1-4-13-5-7-14(8-6-13)17-11-28-23(24-17)25-21(26)19-15-9-10-16(18(15)12(2)3)20(19)22(25)27/h5-8,11,15-16,19-20H,4,9-10H2,1-3H3/t15-,16+,19+,20-.
What are the key properties of (1R,2R,6S,7S)-4-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2R,6S,7S)-4-[4-(4-ethylphenyl)-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,6S,7S)-4-[4-(4-ethylphenyl)-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 11902615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).