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

C12H8BrN5S — CID 136949298

IUPAC2-[3-(2-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole
SMILESBrc1ccccc1-c1nc2n(n1)C(c1nccs1)N2
InChIInChI=1S/C12H8BrN5S/c13-8-4-2-1-3-7(8)9-15-12-16-10(18(12)17-9)11-14-5-6-19-11/h1-6,10H,(H,15,16,17)
InChIKeyXVNSBGCFQIEVAC-UHFFFAOYSA-N
MW334.20 g/mol
LogP3.14
Rot. Bonds2

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

2-[3-(2-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole (PubChem CID 136949298) has the molecular formula C12H8BrN5S and a molecular weight of 334.20 g/mol. Its IUPAC name is 2-[3-(2-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[3-(2-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole
PubChem CID136949298
Molecular FormulaC12H8BrN5S
Molecular Weight334.20 g/mol
Exact Mass332.97
IUPAC Name2-[3-(2-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole
SMILESBrc1ccccc1-c1nc2n(n1)C(c1nccs1)N2
InChIInChI=1S/C12H8BrN5S/c13-8-4-2-1-3-7(8)9-15-12-16-10(18(12)17-9)11-14-5-6-19-11/h1-6,10H,(H,15,16,17)
InChIKeyXVNSBGCFQIEVAC-UHFFFAOYSA-N
XLogP3.14
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole?
The IUPAC name of 2-[3-(2-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole (CID 136949298) is 2-[3-(2-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole.
What is the SMILES notation for 2-[3-(2-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole?
The canonical SMILES for 2-[3-(2-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole is Brc1ccccc1-c1nc2n(n1)C(c1nccs1)N2.
What is the InChIKey of 2-[3-(2-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole?
The InChIKey is XVNSBGCFQIEVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN5S/c13-8-4-2-1-3-7(8)9-15-12-16-10(18(12)17-9)11-14-5-6-19-11/h1-6,10H,(H,15,16,17).
What are the key properties of 2-[3-(2-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole?
2-[3-(2-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole has a molecular weight of 334.20 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole is sourced from PubChem (CID 136949298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).