2-[3-(3-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane

C13H12BrN5S — CID 136949293

IUPAC2-[3-(3-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane
SMILESBrc1cccc(-c2nc3n(n2)C(c2nccs2)N3)c1.C
InChIInChI=1S/C12H8BrN5S.CH4/c13-8-3-1-2-7(6-8)9-15-12-16-10(18(12)17-9)11-14-4-5-19-11;/h1-6,10H,(H,15,16,17);1H4
InChIKeyAELQSNBKOHOPGE-UHFFFAOYSA-N
MW350.25 g/mol
LogP3.77
Rot. Bonds2

About 2-[3-(3-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane

2-[3-(3-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane (PubChem CID 136949293) has the molecular formula C13H12BrN5S and a molecular weight of 350.25 g/mol. Its IUPAC name is 2-[3-(3-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane.

Molecular Properties

Compound Name2-[3-(3-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane
PubChem CID136949293
Molecular FormulaC13H12BrN5S
Molecular Weight350.25 g/mol
Exact Mass349.00
IUPAC Name2-[3-(3-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane
SMILESBrc1cccc(-c2nc3n(n2)C(c2nccs2)N3)c1.C
InChIInChI=1S/C12H8BrN5S.CH4/c13-8-3-1-2-7(6-8)9-15-12-16-10(18(12)17-9)11-14-4-5-19-11;/h1-6,10H,(H,15,16,17);1H4
InChIKeyAELQSNBKOHOPGE-UHFFFAOYSA-N
XLogP3.77
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane?
The IUPAC name of 2-[3-(3-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane (CID 136949293) is 2-[3-(3-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane.
What is the SMILES notation for 2-[3-(3-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane?
The canonical SMILES for 2-[3-(3-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane is Brc1cccc(-c2nc3n(n2)C(c2nccs2)N3)c1.C.
What is the InChIKey of 2-[3-(3-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane?
The InChIKey is AELQSNBKOHOPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN5S.CH4/c13-8-3-1-2-7(6-8)9-15-12-16-10(18(12)17-9)11-14-4-5-19-11;/h1-6,10H,(H,15,16,17);1H4.
What are the key properties of 2-[3-(3-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane?
2-[3-(3-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane has a molecular weight of 350.25 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane is sourced from PubChem (CID 136949293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).