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

C13H18BrN3S3 — CID 18708137

IUPAC2-[(5-bromo-4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-5-tert-butyl-1,3,4-thiadiazole
SMILESCC(C)(C)c1nnc(Sc2nc(C(C)(C)C)c(Br)s2)s1
InChIInChI=1S/C13H18BrN3S3/c1-12(2,3)7-8(14)18-10(15-7)20-11-17-16-9(19-11)13(4,5)6/h1-6H3
InChIKeyMYNHPEFENSVUSR-UHFFFAOYSA-N
MW392.41 g/mol
LogP5.50
Rot. Bonds2

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

2-[(5-bromo-4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-5-tert-butyl-1,3,4-thiadiazole (PubChem CID 18708137) has the molecular formula C13H18BrN3S3 and a molecular weight of 392.41 g/mol. Its IUPAC name is 2-[(5-bromo-4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-5-tert-butyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(5-bromo-4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-5-tert-butyl-1,3,4-thiadiazole
PubChem CID18708137
Molecular FormulaC13H18BrN3S3
Molecular Weight392.41 g/mol
Exact Mass390.98
IUPAC Name2-[(5-bromo-4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-5-tert-butyl-1,3,4-thiadiazole
SMILESCC(C)(C)c1nnc(Sc2nc(C(C)(C)C)c(Br)s2)s1
InChIInChI=1S/C13H18BrN3S3/c1-12(2,3)7-8(14)18-10(15-7)20-11-17-16-9(19-11)13(4,5)6/h1-6H3
InChIKeyMYNHPEFENSVUSR-UHFFFAOYSA-N
XLogP5.50
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.41
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-5-tert-butyl-1,3,4-thiadiazole?
The IUPAC name of 2-[(5-bromo-4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-5-tert-butyl-1,3,4-thiadiazole (CID 18708137) is 2-[(5-bromo-4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-5-tert-butyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(5-bromo-4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-5-tert-butyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(5-bromo-4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-5-tert-butyl-1,3,4-thiadiazole is CC(C)(C)c1nnc(Sc2nc(C(C)(C)C)c(Br)s2)s1.
What is the InChIKey of 2-[(5-bromo-4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-5-tert-butyl-1,3,4-thiadiazole?
The InChIKey is MYNHPEFENSVUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3S3/c1-12(2,3)7-8(14)18-10(15-7)20-11-17-16-9(19-11)13(4,5)6/h1-6H3.
What are the key properties of 2-[(5-bromo-4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-5-tert-butyl-1,3,4-thiadiazole?
2-[(5-bromo-4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-5-tert-butyl-1,3,4-thiadiazole has a molecular weight of 392.41 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-5-tert-butyl-1,3,4-thiadiazole is sourced from PubChem (CID 18708137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).