2-[(E)-2-(2-bromo-1,3-thiazol-5-yl)ethenyl]-5-tert-butyl-1,3-oxazole

C12H13BrN2OS — CID 22731087

IUPAC2-[(E)-2-(2-bromo-1,3-thiazol-5-yl)ethenyl]-5-tert-butyl-1,3-oxazole
SMILESCC(C)(C)c1cnc(/C=C/c2cnc(Br)s2)o1
InChIInChI=1S/C12H13BrN2OS/c1-12(2,3)9-7-14-10(16-9)5-4-8-6-15-11(13)17-8/h4-7H,1-3H3/b5-4+
InChIKeyXAEQSTACKFXNKH-SNAWJCMRSA-N
MW313.22 g/mol
LogP4.36
Rot. Bonds2

About 2-[(E)-2-(2-bromo-1,3-thiazol-5-yl)ethenyl]-5-tert-butyl-1,3-oxazole

2-[(E)-2-(2-bromo-1,3-thiazol-5-yl)ethenyl]-5-tert-butyl-1,3-oxazole (PubChem CID 22731087) has the molecular formula C12H13BrN2OS and a molecular weight of 313.22 g/mol. Its IUPAC name is 2-[(E)-2-(2-bromo-1,3-thiazol-5-yl)ethenyl]-5-tert-butyl-1,3-oxazole.

Molecular Properties

Compound Name2-[(E)-2-(2-bromo-1,3-thiazol-5-yl)ethenyl]-5-tert-butyl-1,3-oxazole
PubChem CID22731087
Molecular FormulaC12H13BrN2OS
Molecular Weight313.22 g/mol
Exact Mass311.99
IUPAC Name2-[(E)-2-(2-bromo-1,3-thiazol-5-yl)ethenyl]-5-tert-butyl-1,3-oxazole
SMILESCC(C)(C)c1cnc(/C=C/c2cnc(Br)s2)o1
InChIInChI=1S/C12H13BrN2OS/c1-12(2,3)9-7-14-10(16-9)5-4-8-6-15-11(13)17-8/h4-7H,1-3H3/b5-4+
InChIKeyXAEQSTACKFXNKH-SNAWJCMRSA-N
XLogP4.36
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2-bromo-1,3-thiazol-5-yl)ethenyl]-5-tert-butyl-1,3-oxazole?
The IUPAC name of 2-[(E)-2-(2-bromo-1,3-thiazol-5-yl)ethenyl]-5-tert-butyl-1,3-oxazole (CID 22731087) is 2-[(E)-2-(2-bromo-1,3-thiazol-5-yl)ethenyl]-5-tert-butyl-1,3-oxazole.
What is the SMILES notation for 2-[(E)-2-(2-bromo-1,3-thiazol-5-yl)ethenyl]-5-tert-butyl-1,3-oxazole?
The canonical SMILES for 2-[(E)-2-(2-bromo-1,3-thiazol-5-yl)ethenyl]-5-tert-butyl-1,3-oxazole is CC(C)(C)c1cnc(/C=C/c2cnc(Br)s2)o1.
What is the InChIKey of 2-[(E)-2-(2-bromo-1,3-thiazol-5-yl)ethenyl]-5-tert-butyl-1,3-oxazole?
The InChIKey is XAEQSTACKFXNKH-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H13BrN2OS/c1-12(2,3)9-7-14-10(16-9)5-4-8-6-15-11(13)17-8/h4-7H,1-3H3/b5-4+.
What are the key properties of 2-[(E)-2-(2-bromo-1,3-thiazol-5-yl)ethenyl]-5-tert-butyl-1,3-oxazole?
2-[(E)-2-(2-bromo-1,3-thiazol-5-yl)ethenyl]-5-tert-butyl-1,3-oxazole has a molecular weight of 313.22 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2-bromo-1,3-thiazol-5-yl)ethenyl]-5-tert-butyl-1,3-oxazole is sourced from PubChem (CID 22731087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).