2,5-bis[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole

C18H24N4S5 — CID 55665665

IUPAC2,5-bis[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole
SMILESCC(C)(C)c1nc(CSc2nnc(SCc3csc(C(C)(C)C)n3)s2)cs1
InChIInChI=1S/C18H24N4S5/c1-17(2,3)13-19-11(7-23-13)9-25-15-21-22-16(27-15)26-10-12-8-24-14(20-12)18(4,5)6/h7-8H,9-10H2,1-6H3
InChIKeyRBQBKHZCZSEYSQ-UHFFFAOYSA-N
MW456.75 g/mol
LogP6.63
Rot. Bonds6

About 2,5-bis[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole

2,5-bis[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 55665665) has the molecular formula C18H24N4S5 and a molecular weight of 456.75 g/mol. Its IUPAC name is 2,5-bis[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2,5-bis[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole
PubChem CID55665665
Molecular FormulaC18H24N4S5
Molecular Weight456.75 g/mol
Exact Mass456.06
IUPAC Name2,5-bis[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole
SMILESCC(C)(C)c1nc(CSc2nnc(SCc3csc(C(C)(C)C)n3)s2)cs1
InChIInChI=1S/C18H24N4S5/c1-17(2,3)13-19-11(7-23-13)9-25-15-21-22-16(27-15)26-10-12-8-24-14(20-12)18(4,5)6/h7-8H,9-10H2,1-6H3
InChIKeyRBQBKHZCZSEYSQ-UHFFFAOYSA-N
XLogP6.63
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.75
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2,5-bis[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole (CID 55665665) is 2,5-bis[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2,5-bis[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2,5-bis[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole is CC(C)(C)c1nc(CSc2nnc(SCc3csc(C(C)(C)C)n3)s2)cs1.
What is the InChIKey of 2,5-bis[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is RBQBKHZCZSEYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4S5/c1-17(2,3)13-19-11(7-23-13)9-25-15-21-22-16(27-15)26-10-12-8-24-14(20-12)18(4,5)6/h7-8H,9-10H2,1-6H3.
What are the key properties of 2,5-bis[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole?
2,5-bis[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 456.75 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 55665665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).