5-bromo-4-tert-butyl-2-[1-(1-phenylethyl)tetrazol-5-yl]sulfanyl-1,3-thiazole

C16H18BrN5S2 — CID 154443170

IUPAC5-bromo-4-tert-butyl-2-[1-(1-phenylethyl)tetrazol-5-yl]sulfanyl-1,3-thiazole
SMILESCC(c1ccccc1)n1nnnc1Sc1nc(C(C)(C)C)c(Br)s1
InChIInChI=1S/C16H18BrN5S2/c1-10(11-8-6-5-7-9-11)22-14(19-20-21-22)24-15-18-12(13(17)23-15)16(2,3)4/h5-10H,1-4H3
InChIKeyQFWUCTJSGORGHR-UHFFFAOYSA-N
MW424.39 g/mol
LogP4.95
Rot. Bonds4

About 5-bromo-4-tert-butyl-2-[1-(1-phenylethyl)tetrazol-5-yl]sulfanyl-1,3-thiazole

5-bromo-4-tert-butyl-2-[1-(1-phenylethyl)tetrazol-5-yl]sulfanyl-1,3-thiazole (PubChem CID 154443170) has the molecular formula C16H18BrN5S2 and a molecular weight of 424.39 g/mol. Its IUPAC name is 5-bromo-4-tert-butyl-2-[1-(1-phenylethyl)tetrazol-5-yl]sulfanyl-1,3-thiazole.

Molecular Properties

Compound Name5-bromo-4-tert-butyl-2-[1-(1-phenylethyl)tetrazol-5-yl]sulfanyl-1,3-thiazole
PubChem CID154443170
Molecular FormulaC16H18BrN5S2
Molecular Weight424.39 g/mol
Exact Mass423.02
IUPAC Name5-bromo-4-tert-butyl-2-[1-(1-phenylethyl)tetrazol-5-yl]sulfanyl-1,3-thiazole
SMILESCC(c1ccccc1)n1nnnc1Sc1nc(C(C)(C)C)c(Br)s1
InChIInChI=1S/C16H18BrN5S2/c1-10(11-8-6-5-7-9-11)22-14(19-20-21-22)24-15-18-12(13(17)23-15)16(2,3)4/h5-10H,1-4H3
InChIKeyQFWUCTJSGORGHR-UHFFFAOYSA-N
XLogP4.95
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-tert-butyl-2-[1-(1-phenylethyl)tetrazol-5-yl]sulfanyl-1,3-thiazole?
The IUPAC name of 5-bromo-4-tert-butyl-2-[1-(1-phenylethyl)tetrazol-5-yl]sulfanyl-1,3-thiazole (CID 154443170) is 5-bromo-4-tert-butyl-2-[1-(1-phenylethyl)tetrazol-5-yl]sulfanyl-1,3-thiazole.
What is the SMILES notation for 5-bromo-4-tert-butyl-2-[1-(1-phenylethyl)tetrazol-5-yl]sulfanyl-1,3-thiazole?
The canonical SMILES for 5-bromo-4-tert-butyl-2-[1-(1-phenylethyl)tetrazol-5-yl]sulfanyl-1,3-thiazole is CC(c1ccccc1)n1nnnc1Sc1nc(C(C)(C)C)c(Br)s1.
What is the InChIKey of 5-bromo-4-tert-butyl-2-[1-(1-phenylethyl)tetrazol-5-yl]sulfanyl-1,3-thiazole?
The InChIKey is QFWUCTJSGORGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5S2/c1-10(11-8-6-5-7-9-11)22-14(19-20-21-22)24-15-18-12(13(17)23-15)16(2,3)4/h5-10H,1-4H3.
What are the key properties of 5-bromo-4-tert-butyl-2-[1-(1-phenylethyl)tetrazol-5-yl]sulfanyl-1,3-thiazole?
5-bromo-4-tert-butyl-2-[1-(1-phenylethyl)tetrazol-5-yl]sulfanyl-1,3-thiazole has a molecular weight of 424.39 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-tert-butyl-2-[1-(1-phenylethyl)tetrazol-5-yl]sulfanyl-1,3-thiazole is sourced from PubChem (CID 154443170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).