4-[5-nitro-2-[[4-nitro-2-(thiadiazol-4-yl)phenyl]disulfanyl]phenyl]thiadiazole

C16H8N6O4S4 — CID 102527219

IUPAC4-[5-nitro-2-[[4-nitro-2-(thiadiazol-4-yl)phenyl]disulfanyl]phenyl]thiadiazole
SMILESO=[N+]([O-])c1ccc(SSc2ccc([N+](=O)[O-])cc2-c2csnn2)c(-c2csnn2)c1
InChIInChI=1S/C16H8N6O4S4/c23-21(24)9-1-3-15(11(5-9)13-7-27-19-17-13)29-30-16-4-2-10(22(25)26)6-12(16)14-8-28-20-18-14/h1-8H
InChIKeyJWBGIWLAUAYQGT-UHFFFAOYSA-N
MW476.55 g/mol
LogP5.34
Rot. Bonds7

About 4-[5-nitro-2-[[4-nitro-2-(thiadiazol-4-yl)phenyl]disulfanyl]phenyl]thiadiazole

4-[5-nitro-2-[[4-nitro-2-(thiadiazol-4-yl)phenyl]disulfanyl]phenyl]thiadiazole (PubChem CID 102527219) has the molecular formula C16H8N6O4S4 and a molecular weight of 476.55 g/mol. Its IUPAC name is 4-[5-nitro-2-[[4-nitro-2-(thiadiazol-4-yl)phenyl]disulfanyl]phenyl]thiadiazole.

Molecular Properties

Compound Name4-[5-nitro-2-[[4-nitro-2-(thiadiazol-4-yl)phenyl]disulfanyl]phenyl]thiadiazole
PubChem CID102527219
Molecular FormulaC16H8N6O4S4
Molecular Weight476.55 g/mol
Exact Mass475.95
IUPAC Name4-[5-nitro-2-[[4-nitro-2-(thiadiazol-4-yl)phenyl]disulfanyl]phenyl]thiadiazole
SMILESO=[N+]([O-])c1ccc(SSc2ccc([N+](=O)[O-])cc2-c2csnn2)c(-c2csnn2)c1
InChIInChI=1S/C16H8N6O4S4/c23-21(24)9-1-3-15(11(5-9)13-7-27-19-17-13)29-30-16-4-2-10(22(25)26)6-12(16)14-8-28-20-18-14/h1-8H
InChIKeyJWBGIWLAUAYQGT-UHFFFAOYSA-N
XLogP5.34
TPSA137.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500476.55
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

disodium;4-nitro-2-[(5-nitro-2-oxidophenyl)disulfanyl]phenolate
CID 169434656
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CID 87955894
2-methoxy-5-nitro-N-[4-(thiadiazol-4-yl)phenyl]benzenesulfonamide
CID 55985401
2,3-dichloro-6-nitronaphthalene-1,4-dione
CID 12883018
2-[(2,4-dinitrophenyl)disulfanyl]pyrimidine
CID 56691356
ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol
CID 174888100
2-[(2-carboxy-5-nitrophenyl)disulfanyl]-4-nitrobenzoic acid
CID 22227745
1-fluoro-2-(2-methylsulfanylphenyl)-4-nitrobenzene
CID 22285277
2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-thiazole
CID 18967602
2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-4-nitroaniline
CID 61378802
2-(2-fluoro-5-nitrophenyl)pyrimidine
CID 22473571
S-(2,4-dinitrophenyl)thiohydroxylamine;hydrochloride
CID 175558039

Frequently Asked Questions

What is the IUPAC name of 4-[5-nitro-2-[[4-nitro-2-(thiadiazol-4-yl)phenyl]disulfanyl]phenyl]thiadiazole?
The IUPAC name of 4-[5-nitro-2-[[4-nitro-2-(thiadiazol-4-yl)phenyl]disulfanyl]phenyl]thiadiazole (CID 102527219) is 4-[5-nitro-2-[[4-nitro-2-(thiadiazol-4-yl)phenyl]disulfanyl]phenyl]thiadiazole.
What is the SMILES notation for 4-[5-nitro-2-[[4-nitro-2-(thiadiazol-4-yl)phenyl]disulfanyl]phenyl]thiadiazole?
The canonical SMILES for 4-[5-nitro-2-[[4-nitro-2-(thiadiazol-4-yl)phenyl]disulfanyl]phenyl]thiadiazole is O=[N+]([O-])c1ccc(SSc2ccc([N+](=O)[O-])cc2-c2csnn2)c(-c2csnn2)c1.
What is the InChIKey of 4-[5-nitro-2-[[4-nitro-2-(thiadiazol-4-yl)phenyl]disulfanyl]phenyl]thiadiazole?
The InChIKey is JWBGIWLAUAYQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N6O4S4/c23-21(24)9-1-3-15(11(5-9)13-7-27-19-17-13)29-30-16-4-2-10(22(25)26)6-12(16)14-8-28-20-18-14/h1-8H.
What are the key properties of 4-[5-nitro-2-[[4-nitro-2-(thiadiazol-4-yl)phenyl]disulfanyl]phenyl]thiadiazole?
4-[5-nitro-2-[[4-nitro-2-(thiadiazol-4-yl)phenyl]disulfanyl]phenyl]thiadiazole has a molecular weight of 476.55 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-nitro-2-[[4-nitro-2-(thiadiazol-4-yl)phenyl]disulfanyl]phenyl]thiadiazole is sourced from PubChem (CID 102527219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).