1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-fluorophenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione

C19H18FN3O2S2 — CID 3502753

IUPAC1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-fluorophenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
SMILESCCSc1nnc(N2C(=O)CC(c3ccc(F)cc3)C3=C2CCCC3=O)s1
InChIInChI=1S/C19H18FN3O2S2/c1-2-26-19-22-21-18(27-19)23-14-4-3-5-15(24)17(14)13(10-16(23)25)11-6-8-12(20)9-7-11/h6-9,13H,2-5,10H2,1H3
InChIKeyWRPXTMXNGOJXBO-UHFFFAOYSA-N
MW403.50 g/mol
LogP4.32
Rot. Bonds4

About 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-fluorophenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione

1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-fluorophenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione (PubChem CID 3502753) has the molecular formula C19H18FN3O2S2 and a molecular weight of 403.50 g/mol. Its IUPAC name is 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-fluorophenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione.

Molecular Properties

Compound Name1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-fluorophenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
PubChem CID3502753
Molecular FormulaC19H18FN3O2S2
Molecular Weight403.50 g/mol
Exact Mass403.08
IUPAC Name1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-fluorophenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
SMILESCCSc1nnc(N2C(=O)CC(c3ccc(F)cc3)C3=C2CCCC3=O)s1
InChIInChI=1S/C19H18FN3O2S2/c1-2-26-19-22-21-18(27-19)23-14-4-3-5-15(24)17(14)13(10-16(23)25)11-6-8-12(20)9-7-11/h6-9,13H,2-5,10H2,1H3
InChIKeyWRPXTMXNGOJXBO-UHFFFAOYSA-N
XLogP4.32
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-fluorophenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione?
The IUPAC name of 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-fluorophenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione (CID 3502753) is 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-fluorophenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione.
What is the SMILES notation for 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-fluorophenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione?
The canonical SMILES for 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-fluorophenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione is CCSc1nnc(N2C(=O)CC(c3ccc(F)cc3)C3=C2CCCC3=O)s1.
What is the InChIKey of 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-fluorophenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione?
The InChIKey is WRPXTMXNGOJXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2S2/c1-2-26-19-22-21-18(27-19)23-14-4-3-5-15(24)17(14)13(10-16(23)25)11-6-8-12(20)9-7-11/h6-9,13H,2-5,10H2,1H3.
What are the key properties of 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-fluorophenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione?
1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-fluorophenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione has a molecular weight of 403.50 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-fluorophenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione is sourced from PubChem (CID 3502753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).