3-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butylsulfanyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid

C17H24N4O4S4 — CID 19612564

IUPAC3-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butylsulfanyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
SMILESCN1CCC=C(c2nsnc2SCCCCSC2=NCCS2)C1.O=C(O)C(=O)O
InChIInChI=1S/C15H22N4S4.C2H2O4/c1-19-7-4-5-12(11-19)13-14(18-23-17-13)20-8-2-3-9-21-15-16-6-10-22-15;3-1(4)2(5)6/h5H,2-4,6-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyAKWLOUCTLRAWJM-UHFFFAOYSA-N
MW476.67 g/mol
LogP3.12
Rot. Bonds7

About 3-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butylsulfanyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid

3-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butylsulfanyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid (PubChem CID 19612564) has the molecular formula C17H24N4O4S4 and a molecular weight of 476.67 g/mol. Its IUPAC name is 3-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butylsulfanyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid.

Molecular Properties

Compound Name3-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butylsulfanyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
PubChem CID19612564
Molecular FormulaC17H24N4O4S4
Molecular Weight476.67 g/mol
Exact Mass476.07
IUPAC Name3-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butylsulfanyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
SMILESCN1CCC=C(c2nsnc2SCCCCSC2=NCCS2)C1.O=C(O)C(=O)O
InChIInChI=1S/C15H22N4S4.C2H2O4/c1-19-7-4-5-12(11-19)13-14(18-23-17-13)20-8-2-3-9-21-15-16-6-10-22-15;3-1(4)2(5)6/h5H,2-4,6-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyAKWLOUCTLRAWJM-UHFFFAOYSA-N
XLogP3.12
TPSA115.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.67
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butylsulfanyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
The IUPAC name of 3-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butylsulfanyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid (CID 19612564) is 3-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butylsulfanyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid.
What is the SMILES notation for 3-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butylsulfanyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
The canonical SMILES for 3-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butylsulfanyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid is CN1CCC=C(c2nsnc2SCCCCSC2=NCCS2)C1.O=C(O)C(=O)O.
What is the InChIKey of 3-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butylsulfanyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
The InChIKey is AKWLOUCTLRAWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S4.C2H2O4/c1-19-7-4-5-12(11-19)13-14(18-23-17-13)20-8-2-3-9-21-15-16-6-10-22-15;3-1(4)2(5)6/h5H,2-4,6-11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 3-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butylsulfanyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
3-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butylsulfanyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid has a molecular weight of 476.67 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butylsulfanyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid is sourced from PubChem (CID 19612564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).