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

C19H16ClNO3S — CID 70826513

IUPAC(1S,2R,6S,7R)-4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C19H16ClNO3S/c1-8-18(25-19(21-8)9-2-4-10(20)5-3-9)15-16(22)13-11-6-7-12(24-11)14(13)17(15)23/h2-5,11-15H,6-7H2,1H3/t11-,12+,13-,14+,15?
InChIKeyDZDKVNZBZSEAFS-RRIFHVCJSA-N
MW373.86 g/mol
LogP3.80
Rot. Bonds2

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

(1S,2R,6S,7R)-4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 70826513) has the molecular formula C19H16ClNO3S and a molecular weight of 373.86 g/mol. Its IUPAC name is (1S,2R,6S,7R)-4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R)-4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID70826513
Molecular FormulaC19H16ClNO3S
Molecular Weight373.86 g/mol
Exact Mass373.05
IUPAC Name(1S,2R,6S,7R)-4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C19H16ClNO3S/c1-8-18(25-19(21-8)9-2-4-10(20)5-3-9)15-16(22)13-11-6-7-12(24-11)14(13)17(15)23/h2-5,11-15H,6-7H2,1H3/t11-,12+,13-,14+,15?
InChIKeyDZDKVNZBZSEAFS-RRIFHVCJSA-N
XLogP3.80
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6S,7R)-4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 70826513) is (1S,2R,6S,7R)-4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R)-4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R)-4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is Cc1nc(-c2ccc(Cl)cc2)sc1C1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (1S,2R,6S,7R)-4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is DZDKVNZBZSEAFS-RRIFHVCJSA-N. The full InChI is InChI=1S/C19H16ClNO3S/c1-8-18(25-19(21-8)9-2-4-10(20)5-3-9)15-16(22)13-11-6-7-12(24-11)14(13)17(15)23/h2-5,11-15H,6-7H2,1H3/t11-,12+,13-,14+,15?.
What are the key properties of (1S,2R,6S,7R)-4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6S,7R)-4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 373.86 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 70826513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).