2-[(2,6-dichloro-3,5-dinitrophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole

C13H6Cl2N6O4S2 — CID 170925293

IUPAC2-[(2,6-dichloro-3,5-dinitrophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c(CSc2nnc(-c3cnccn3)s2)c1Cl
InChIInChI=1S/C13H6Cl2N6O4S2/c14-10-6(11(15)9(21(24)25)3-8(10)20(22)23)5-26-13-19-18-12(27-13)7-4-16-1-2-17-7/h1-4H,5H2
InChIKeyYBEGIHAKPKYOBW-UHFFFAOYSA-N
MW445.27 g/mol
LogP4.41
Rot. Bonds6

About 2-[(2,6-dichloro-3,5-dinitrophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole

2-[(2,6-dichloro-3,5-dinitrophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole (PubChem CID 170925293) has the molecular formula C13H6Cl2N6O4S2 and a molecular weight of 445.27 g/mol. Its IUPAC name is 2-[(2,6-dichloro-3,5-dinitrophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(2,6-dichloro-3,5-dinitrophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole
PubChem CID170925293
Molecular FormulaC13H6Cl2N6O4S2
Molecular Weight445.27 g/mol
Exact Mass443.93
IUPAC Name2-[(2,6-dichloro-3,5-dinitrophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c(CSc2nnc(-c3cnccn3)s2)c1Cl
InChIInChI=1S/C13H6Cl2N6O4S2/c14-10-6(11(15)9(21(24)25)3-8(10)20(22)23)5-26-13-19-18-12(27-13)7-4-16-1-2-17-7/h1-4H,5H2
InChIKeyYBEGIHAKPKYOBW-UHFFFAOYSA-N
XLogP4.41
TPSA137.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2,4-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole
CID 127045767
2,3,4-trichloro-1,5-dinitrobenzene
CID 22875
(E)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(2-nitrophenyl)methanimine
CID 45140906
4-[5-[5-[(2,6-dichloro-3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrazin-2-yl]morpholine
CID 170925299
N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 4080272
2-[(4-bromo-3-nitrophenyl)methylsulfanyl]pyrazine
CID 113335400
1-(4-nitro-5-pyrazin-2-ylsulfanylthiophen-2-yl)ethanone
CID 112623231
N-ethyl-2-nitro-4-(pyrazin-2-ylsulfanylmethyl)aniline
CID 63487108
2-ethylsulfanyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-thiadiazole
CID 51194232
N-[(Z)-(3-nitrophenyl)methylideneamino]-2-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 11133131
2,5-bis[(2,6-dichloro-4-pyridinyl)methylsulfanyl]-1,3,4-thiadiazole
CID 55985310
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenoxy)acetamide
CID 2548117

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichloro-3,5-dinitrophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole?
The IUPAC name of 2-[(2,6-dichloro-3,5-dinitrophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole (CID 170925293) is 2-[(2,6-dichloro-3,5-dinitrophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(2,6-dichloro-3,5-dinitrophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(2,6-dichloro-3,5-dinitrophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole is O=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c(CSc2nnc(-c3cnccn3)s2)c1Cl.
What is the InChIKey of 2-[(2,6-dichloro-3,5-dinitrophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole?
The InChIKey is YBEGIHAKPKYOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2N6O4S2/c14-10-6(11(15)9(21(24)25)3-8(10)20(22)23)5-26-13-19-18-12(27-13)7-4-16-1-2-17-7/h1-4H,5H2.
What are the key properties of 2-[(2,6-dichloro-3,5-dinitrophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole?
2-[(2,6-dichloro-3,5-dinitrophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole has a molecular weight of 445.27 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichloro-3,5-dinitrophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole is sourced from PubChem (CID 170925293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).