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

C14H14BrN5S — CID 136949369

IUPAC2-[3-(3-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-4-methyl-1,3-thiazole;methane
SMILESC.Cc1csc(C2Nc3nc(-c4cccc(Br)c4)nn32)n1
InChIInChI=1S/C13H10BrN5S.CH4/c1-7-6-20-12(15-7)11-17-13-16-10(18-19(11)13)8-3-2-4-9(14)5-8;/h2-6,11H,1H3,(H,16,17,18);1H4
InChIKeyZNCAPZXGXCJPCD-UHFFFAOYSA-N
MW364.27 g/mol
LogP4.08
Rot. Bonds2

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

2-[3-(3-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-4-methyl-1,3-thiazole;methane (PubChem CID 136949369) has the molecular formula C14H14BrN5S and a molecular weight of 364.27 g/mol. Its IUPAC name is 2-[3-(3-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-4-methyl-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]-4-methyl-1,3-thiazole;methane
PubChem CID136949369
Molecular FormulaC14H14BrN5S
Molecular Weight364.27 g/mol
Exact Mass363.02
IUPAC Name2-[3-(3-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-4-methyl-1,3-thiazole;methane
SMILESC.Cc1csc(C2Nc3nc(-c4cccc(Br)c4)nn32)n1
InChIInChI=1S/C13H10BrN5S.CH4/c1-7-6-20-12(15-7)11-17-13-16-10(18-19(11)13)8-3-2-4-9(14)5-8;/h2-6,11H,1H3,(H,16,17,18);1H4
InChIKeyZNCAPZXGXCJPCD-UHFFFAOYSA-N
XLogP4.08
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-methyl-2-(1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl)-1,3-thiazole
CID 136949364
2-[5-(3-bromophenyl)-4,6-dichloropyrimidin-2-yl]-4-methyl-1,3-thiazole
CID 104771000
4-(3-bromophenyl)-2-(4-methylpiperazin-2-yl)-1,3-thiazole
CID 116966532
2-(3-bromophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-ol
CID 117128618
2-[3-(2-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole
CID 136949298
4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]cyclohexan-1-ol
CID 116966608
4-(3-bromophenyl)-2-(1-methylpiperidin-1-ium-4-yl)-1,3-thiazole;chloride;hydrochloride
CID 44664830
2-(3-bromophenyl)-4-chloro-6-methylpyrimidine
CID 43557486
4-(3-bromophenyl)-2-(1-ethylpiperidin-1-ium-4-yl)-1,3-thiazole
CID 1390058
4-(3-bromophenyl)-2-(3-methylphenyl)-1,3-thiazole
CID 78913074
4-(3-bromophenyl)-2-(2-methylphenyl)-1,3-thiazole
CID 78908720
4-(3-bromophenyl)-2-[cyclopropyl(methoxy)methyl]-1,3-thiazole
CID 116734465

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]-4-methyl-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]-4-methyl-1,3-thiazole;methane (CID 136949369) is 2-[3-(3-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-4-methyl-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]-4-methyl-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]-4-methyl-1,3-thiazole;methane is C.Cc1csc(C2Nc3nc(-c4cccc(Br)c4)nn32)n1.
What is the InChIKey of 2-[3-(3-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-4-methyl-1,3-thiazole;methane?
The InChIKey is ZNCAPZXGXCJPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN5S.CH4/c1-7-6-20-12(15-7)11-17-13-16-10(18-19(11)13)8-3-2-4-9(14)5-8;/h2-6,11H,1H3,(H,16,17,18);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]-4-methyl-1,3-thiazole;methane?
2-[3-(3-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-4-methyl-1,3-thiazole;methane has a molecular weight of 364.27 g/mol, XLogP of 4.08, 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]-4-methyl-1,3-thiazole;methane is sourced from PubChem (CID 136949369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).