5-nitro-2-[[2-nitro-4-octoxy-5-(trifluoromethyl)phenyl]methyl]-4-pyridin-3-yl-1,3-thiazole

C24H25F3N4O5S — CID 160790300

IUPAC5-nitro-2-[[2-nitro-4-octoxy-5-(trifluoromethyl)phenyl]methyl]-4-pyridin-3-yl-1,3-thiazole
SMILESCCCCCCCCOc1cc([N+](=O)[O-])c(Cc2nc(-c3cccnc3)c([N+](=O)[O-])s2)cc1C(F)(F)F
InChIInChI=1S/C24H25F3N4O5S/c1-2-3-4-5-6-7-11-36-20-14-19(30(32)33)17(12-18(20)24(25,26)27)13-21-29-22(23(37-21)31(34)35)16-9-8-10-28-15-16/h8-10,12,14-15H,2-7,11,13H2,1H3
InChIKeyZGKLKXBAJBONGT-UHFFFAOYSA-N
MW538.55 g/mol
LogP7.37
Rot. Bonds13

About 5-nitro-2-[[2-nitro-4-octoxy-5-(trifluoromethyl)phenyl]methyl]-4-pyridin-3-yl-1,3-thiazole

5-nitro-2-[[2-nitro-4-octoxy-5-(trifluoromethyl)phenyl]methyl]-4-pyridin-3-yl-1,3-thiazole (PubChem CID 160790300) has the molecular formula C24H25F3N4O5S and a molecular weight of 538.55 g/mol. Its IUPAC name is 5-nitro-2-[[2-nitro-4-octoxy-5-(trifluoromethyl)phenyl]methyl]-4-pyridin-3-yl-1,3-thiazole.

Molecular Properties

Compound Name5-nitro-2-[[2-nitro-4-octoxy-5-(trifluoromethyl)phenyl]methyl]-4-pyridin-3-yl-1,3-thiazole
PubChem CID160790300
Molecular FormulaC24H25F3N4O5S
Molecular Weight538.55 g/mol
Exact Mass538.15
IUPAC Name5-nitro-2-[[2-nitro-4-octoxy-5-(trifluoromethyl)phenyl]methyl]-4-pyridin-3-yl-1,3-thiazole
SMILESCCCCCCCCOc1cc([N+](=O)[O-])c(Cc2nc(-c3cccnc3)c([N+](=O)[O-])s2)cc1C(F)(F)F
InChIInChI=1S/C24H25F3N4O5S/c1-2-3-4-5-6-7-11-36-20-14-19(30(32)33)17(12-18(20)24(25,26)27)13-21-29-22(23(37-21)31(34)35)16-9-8-10-28-15-16/h8-10,12,14-15H,2-7,11,13H2,1H3
InChIKeyZGKLKXBAJBONGT-UHFFFAOYSA-N
XLogP7.37
TPSA121.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-(dimethylamino)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide
CID 24896323
2-chloro-3-nitro-6-pyridin-3-yl-5-(trifluoromethyl)pyridine
CID 174480206
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-2-phenyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide
CID 123767053
N'-[4-pentoxy-3-(trifluoromethyl)phenyl]-N'-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxamide
CID 58966267
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)cyclohexanecarboxamide
CID 24896501
(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamic acid
CID 69091296
[3-[1,1-bis(methylidene-λ3-iodanyl)ethyl]-N-[5-(methylidene-λ3-iodanyl)-4-pyridin-3-yl-1,3-thiazol-2-yl]-4-octoxyanilino]methyl 2,2-dimethylpropanoate
CID 143537014
3-[4-ethoxy-3-(trifluoromethyl)phenyl]pyridine
CID 174511445
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
3-decoxy-2-nitropyridine
CID 152620226
(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-octoxy-3-(trifluoromethyl)phenyl]carbamic acid
CID 24896459

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[[2-nitro-4-octoxy-5-(trifluoromethyl)phenyl]methyl]-4-pyridin-3-yl-1,3-thiazole?
The IUPAC name of 5-nitro-2-[[2-nitro-4-octoxy-5-(trifluoromethyl)phenyl]methyl]-4-pyridin-3-yl-1,3-thiazole (CID 160790300) is 5-nitro-2-[[2-nitro-4-octoxy-5-(trifluoromethyl)phenyl]methyl]-4-pyridin-3-yl-1,3-thiazole.
What is the SMILES notation for 5-nitro-2-[[2-nitro-4-octoxy-5-(trifluoromethyl)phenyl]methyl]-4-pyridin-3-yl-1,3-thiazole?
The canonical SMILES for 5-nitro-2-[[2-nitro-4-octoxy-5-(trifluoromethyl)phenyl]methyl]-4-pyridin-3-yl-1,3-thiazole is CCCCCCCCOc1cc([N+](=O)[O-])c(Cc2nc(-c3cccnc3)c([N+](=O)[O-])s2)cc1C(F)(F)F.
What is the InChIKey of 5-nitro-2-[[2-nitro-4-octoxy-5-(trifluoromethyl)phenyl]methyl]-4-pyridin-3-yl-1,3-thiazole?
The InChIKey is ZGKLKXBAJBONGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O5S/c1-2-3-4-5-6-7-11-36-20-14-19(30(32)33)17(12-18(20)24(25,26)27)13-21-29-22(23(37-21)31(34)35)16-9-8-10-28-15-16/h8-10,12,14-15H,2-7,11,13H2,1H3.
What are the key properties of 5-nitro-2-[[2-nitro-4-octoxy-5-(trifluoromethyl)phenyl]methyl]-4-pyridin-3-yl-1,3-thiazole?
5-nitro-2-[[2-nitro-4-octoxy-5-(trifluoromethyl)phenyl]methyl]-4-pyridin-3-yl-1,3-thiazole has a molecular weight of 538.55 g/mol, XLogP of 7.37, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[[2-nitro-4-octoxy-5-(trifluoromethyl)phenyl]methyl]-4-pyridin-3-yl-1,3-thiazole is sourced from PubChem (CID 160790300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).