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

C13H11N5S2 — CID 136949322

IUPAC2-(3-benzylsulfanyl-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl)-1,3-thiazole
SMILESc1ccc(CSc2nc3n(n2)C(c2nccs2)N3)cc1
InChIInChI=1S/C13H11N5S2/c1-2-4-9(5-3-1)8-20-13-16-12-15-10(18(12)17-13)11-14-6-7-19-11/h1-7,10H,8H2,(H,15,16,17)
InChIKeyHPLLUOWWRXXKCG-UHFFFAOYSA-N
MW301.40 g/mol
LogP3.00
Rot. Bonds4

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

2-(3-benzylsulfanyl-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl)-1,3-thiazole (PubChem CID 136949322) has the molecular formula C13H11N5S2 and a molecular weight of 301.40 g/mol. Its IUPAC name is 2-(3-benzylsulfanyl-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-(3-benzylsulfanyl-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl)-1,3-thiazole
PubChem CID136949322
Molecular FormulaC13H11N5S2
Molecular Weight301.40 g/mol
Exact Mass301.05
IUPAC Name2-(3-benzylsulfanyl-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl)-1,3-thiazole
SMILESc1ccc(CSc2nc3n(n2)C(c2nccs2)N3)cc1
InChIInChI=1S/C13H11N5S2/c1-2-4-9(5-3-1)8-20-13-16-12-15-10(18(12)17-13)11-14-6-7-19-11/h1-7,10H,8H2,(H,15,16,17)
InChIKeyHPLLUOWWRXXKCG-UHFFFAOYSA-N
XLogP3.00
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[3-(2-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole
CID 136949298
(9S)-2-benzylsulfanyl-6,6-dimethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135884776
prop-2-enyl 2-benzylsulfanyl-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135793464
2-benzylsulfanyl-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 5091058
2-benzylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135793530
2-benzylsulfanyl-4-phenylpyrimidine
CID 13116377
(7R)-2-benzylsulfanyl-5-oxo-N-pyridin-4-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135934192
2-benzylsulfanyl-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 14155088
4-(2-benzylsulfanyl-6-methoxycarbonyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid
CID 135792851
7-benzylsulfanylimidazo[5,1-b][1,3]thiazole
CID 22631537
5-benzylsulfanyl-8-methyl-2,4,6,7-tetrazatetracyclo[7.5.0.03,7.010,14]tetradeca-1,3,5,8-tetraene
CID 67937285
(7S)-2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136726466

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylsulfanyl-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl)-1,3-thiazole?
The IUPAC name of 2-(3-benzylsulfanyl-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl)-1,3-thiazole (CID 136949322) is 2-(3-benzylsulfanyl-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-benzylsulfanyl-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl)-1,3-thiazole?
The canonical SMILES for 2-(3-benzylsulfanyl-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl)-1,3-thiazole is c1ccc(CSc2nc3n(n2)C(c2nccs2)N3)cc1.
What is the InChIKey of 2-(3-benzylsulfanyl-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl)-1,3-thiazole?
The InChIKey is HPLLUOWWRXXKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5S2/c1-2-4-9(5-3-1)8-20-13-16-12-15-10(18(12)17-13)11-14-6-7-19-11/h1-7,10H,8H2,(H,15,16,17).
What are the key properties of 2-(3-benzylsulfanyl-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl)-1,3-thiazole?
2-(3-benzylsulfanyl-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl)-1,3-thiazole has a molecular weight of 301.40 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylsulfanyl-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl)-1,3-thiazole is sourced from PubChem (CID 136949322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).