(1R,2S,6R,7R)-4-[2-(4-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]-1-methyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

C21H20ClNO3S — CID 59584608

IUPAC(1R,2S,6R,7R)-4-[2-(4-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]-1-methyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1sc(-c2ccc(Cl)cc2)nc1C1C(=O)[C@H]2[C@H]3CC[C@@](C)(O3)[C@H]2C1=O
InChIInChI=1S/C21H20ClNO3S/c1-3-13-17(23-20(27-13)10-4-6-11(22)7-5-10)15-18(24)14-12-8-9-21(2,26-12)16(14)19(15)25/h4-7,12,14-16H,3,8-9H2,1-2H3/t12-,14+,15?,16-,21-/m1/s1
InChIKeyTXCWNPBERMFBHR-ROQPRFANSA-N
MW401.92 g/mol
LogP4.45
Rot. Bonds3

About (1R,2S,6R,7R)-4-[2-(4-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]-1-methyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2S,6R,7R)-4-[2-(4-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]-1-methyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 59584608) has the molecular formula C21H20ClNO3S and a molecular weight of 401.92 g/mol. Its IUPAC name is (1R,2S,6R,7R)-4-[2-(4-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]-1-methyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7R)-4-[2-(4-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]-1-methyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID59584608
Molecular FormulaC21H20ClNO3S
Molecular Weight401.92 g/mol
Exact Mass401.09
IUPAC Name(1R,2S,6R,7R)-4-[2-(4-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]-1-methyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1sc(-c2ccc(Cl)cc2)nc1C1C(=O)[C@H]2[C@H]3CC[C@@](C)(O3)[C@H]2C1=O
InChIInChI=1S/C21H20ClNO3S/c1-3-13-17(23-20(27-13)10-4-6-11(22)7-5-10)15-18(24)14-12-8-9-21(2,26-12)16(14)19(15)25/h4-7,12,14-16H,3,8-9H2,1-2H3/t12-,14+,15?,16-,21-/m1/s1
InChIKeyTXCWNPBERMFBHR-ROQPRFANSA-N
XLogP4.45
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,2S,6R,7R)-4-[2-(4-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]-1-methyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R)-4-[2-(4-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]-1-methyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2S,6R,7R)-4-[2-(4-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]-1-methyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 59584608) is (1R,2S,6R,7R)-4-[2-(4-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]-1-methyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7R)-4-[2-(4-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]-1-methyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2S,6R,7R)-4-[2-(4-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]-1-methyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is CCc1sc(-c2ccc(Cl)cc2)nc1C1C(=O)[C@H]2[C@H]3CC[C@@](C)(O3)[C@H]2C1=O.
What is the InChIKey of (1R,2S,6R,7R)-4-[2-(4-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]-1-methyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is TXCWNPBERMFBHR-ROQPRFANSA-N. The full InChI is InChI=1S/C21H20ClNO3S/c1-3-13-17(23-20(27-13)10-4-6-11(22)7-5-10)15-18(24)14-12-8-9-21(2,26-12)16(14)19(15)25/h4-7,12,14-16H,3,8-9H2,1-2H3/t12-,14+,15?,16-,21-/m1/s1.
What are the key properties of (1R,2S,6R,7R)-4-[2-(4-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]-1-methyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2S,6R,7R)-4-[2-(4-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]-1-methyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 401.92 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R)-4-[2-(4-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]-1-methyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 59584608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).