5-(3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3-thiazolidine-2,4-dione

C13H11ClFNO2S — CID 177336845

IUPAC5-(3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(c2c(F)c(Cl)cc3c2CCCC3)S1
InChIInChI=1S/C13H11ClFNO2S/c14-8-5-6-3-1-2-4-7(6)9(10(8)15)11-12(17)16-13(18)19-11/h5,11H,1-4H2,(H,16,17,18)
InChIKeyNCFXMTHKLYAWAU-UHFFFAOYSA-N
MW299.75 g/mol
LogP3.38
Rot. Bonds1

About 5-(3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3-thiazolidine-2,4-dione

5-(3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3-thiazolidine-2,4-dione (PubChem CID 177336845) has the molecular formula C13H11ClFNO2S and a molecular weight of 299.75 g/mol. Its IUPAC name is 5-(3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-(3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3-thiazolidine-2,4-dione
PubChem CID177336845
Molecular FormulaC13H11ClFNO2S
Molecular Weight299.75 g/mol
Exact Mass299.02
IUPAC Name5-(3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(c2c(F)c(Cl)cc3c2CCCC3)S1
InChIInChI=1S/C13H11ClFNO2S/c14-8-5-6-3-1-2-4-7(6)9(10(8)15)11-12(17)16-13(18)19-11/h5,11H,1-4H2,(H,16,17,18)
InChIKeyNCFXMTHKLYAWAU-UHFFFAOYSA-N
XLogP3.38
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 5-(3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

3-chloro-1-piperidin-4-yl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 117418849
5-(6-chloro-7-fluoro-3,4-dihydro-2H-thiochromen-8-yl)-1,3-oxazolidine-2,4-dione
CID 177336765
3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
CID 177336776
3-chloro-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 84668554
5-(3-chloro-2-ethoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3-oxazolidine-2,4-dione
CID 177336623
5-(5-chloro-6-fluoro-2,3-dihydro-1H-indol-7-yl)-1,3-oxazolidine-2,4-dione;hydrochloride
CID 177337074
3-chloro-1-[(1R)-6-chloro-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 165093425
5-[4-(4-chlorophenoxy)phenyl]-1,3-thiazolidine-2,4-dione
CID 87796180
6,8-dichloro-7-fluoro-2,3,4,10-tetrahydro-1H-acridin-9-one
CID 107577450
4-(2-amino-2-methylpropyl)-2-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
CID 117423448
3-(2-aminopropan-2-yl)-1-chloro-5,6,7,8-tetrahydronaphthalen-2-ol
CID 117352189
4-(1-aminocyclopropyl)-2-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
CID 117382858

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-(3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3-thiazolidine-2,4-dione (CID 177336845) is 5-(3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-(3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-(3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(c2c(F)c(Cl)cc3c2CCCC3)S1.
What is the InChIKey of 5-(3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3-thiazolidine-2,4-dione?
The InChIKey is NCFXMTHKLYAWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO2S/c14-8-5-6-3-1-2-4-7(6)9(10(8)15)11-12(17)16-13(18)19-11/h5,11H,1-4H2,(H,16,17,18).
What are the key properties of 5-(3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3-thiazolidine-2,4-dione?
5-(3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3-thiazolidine-2,4-dione has a molecular weight of 299.75 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 177336845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).