(1S,5S)-3-[2-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione

C19H15ClF3NO2S — CID 88579663

IUPAC(1S,5S)-3-[2-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione
SMILESCc1sc(-c2ccc(Cl)cc2C(F)(F)F)nc1C1C(=O)[C@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C19H15ClF3NO2S/c1-8-15(14-16(25)9-2-3-10(6-9)17(14)26)24-18(27-8)12-5-4-11(20)7-13(12)19(21,22)23/h4-5,7,9-10,14H,2-3,6H2,1H3/t9-,10-/m0/s1
InChIKeyGOPCKZDGEVSWAT-UWVGGRQHSA-N
MW413.85 g/mol
LogP5.44
Rot. Bonds2

About (1S,5S)-3-[2-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione

(1S,5S)-3-[2-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione (PubChem CID 88579663) has the molecular formula C19H15ClF3NO2S and a molecular weight of 413.85 g/mol. Its IUPAC name is (1S,5S)-3-[2-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name(1S,5S)-3-[2-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione
PubChem CID88579663
Molecular FormulaC19H15ClF3NO2S
Molecular Weight413.85 g/mol
Exact Mass413.05
IUPAC Name(1S,5S)-3-[2-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione
SMILESCc1sc(-c2ccc(Cl)cc2C(F)(F)F)nc1C1C(=O)[C@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C19H15ClF3NO2S/c1-8-15(14-16(25)9-2-3-10(6-9)17(14)26)24-18(27-8)12-5-4-11(20)7-13(12)19(21,22)23/h4-5,7,9-10,14H,2-3,6H2,1H3/t9-,10-/m0/s1
InChIKeyGOPCKZDGEVSWAT-UWVGGRQHSA-N
XLogP5.44
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.85
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,5S)-3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione
CID 88579665
2-[2-(4-chloro-2-methylphenyl)-5-methyl-1,3-thiazol-4-yl]-4,6-dimethylidenecyclohexane-1,3,5-trione
CID 89013900
[4-cyclopropyl-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanamine
CID 114361920
3-[4-(4-chlorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 131731832
(1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 90726045
3-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 90927481
4-cyclopropyl-2-(2,5-dichlorophenyl)-1,3-thiazole-5-carboxylic acid
CID 114076223
4-amino-3-chloro-6-[4-chloro-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
CID 22677250
1,2-dichloro-4-[4-chloro-2-(trifluoromethyl)phenyl]benzene
CID 134627973
3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-6,6-dimethylpiperidine-2,4-dione
CID 91567674
7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3-(C,N-dimethylcarbonimidoyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 123679517
1-[5-[4-chloro-2-(trifluoromethyl)phenyl]thiophen-2-yl]-2-methylpropan-1-one
CID 43331750

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-[2-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of (1S,5S)-3-[2-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione (CID 88579663) is (1S,5S)-3-[2-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for (1S,5S)-3-[2-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for (1S,5S)-3-[2-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione is Cc1sc(-c2ccc(Cl)cc2C(F)(F)F)nc1C1C(=O)[C@H]2CC[C@@H](C2)C1=O.
What is the InChIKey of (1S,5S)-3-[2-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione?
The InChIKey is GOPCKZDGEVSWAT-UWVGGRQHSA-N. The full InChI is InChI=1S/C19H15ClF3NO2S/c1-8-15(14-16(25)9-2-3-10(6-9)17(14)26)24-18(27-8)12-5-4-11(20)7-13(12)19(21,22)23/h4-5,7,9-10,14H,2-3,6H2,1H3/t9-,10-/m0/s1.
What are the key properties of (1S,5S)-3-[2-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione?
(1S,5S)-3-[2-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione has a molecular weight of 413.85 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-[2-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 88579663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).