3-(2-ethylhexyl)-4-naphthalen-1-yl-N-(2-nitrophenyl)-1,3-thiazol-2-imine

C27H29N3O2S — CID 23768420

IUPAC3-(2-ethylhexyl)-4-naphthalen-1-yl-N-(2-nitrophenyl)-1,3-thiazol-2-imine
SMILESCCCCC(CC)Cn1c(-c2cccc3ccccc23)cs/c1=N\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C27H29N3O2S/c1-3-5-11-20(4-2)18-29-26(23-15-10-13-21-12-6-7-14-22(21)23)19-33-27(29)28-24-16-8-9-17-25(24)30(31)32/h6-10,12-17,19-20H,3-5,11,18H2,1-2H3/b28-27-
InChIKeyGWYXGNKLZXZCAH-DQSJHHFOSA-N
MW459.62 g/mol
LogP7.73
Rot. Bonds9

About 3-(2-ethylhexyl)-4-naphthalen-1-yl-N-(2-nitrophenyl)-1,3-thiazol-2-imine

3-(2-ethylhexyl)-4-naphthalen-1-yl-N-(2-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 23768420) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is 3-(2-ethylhexyl)-4-naphthalen-1-yl-N-(2-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-(2-ethylhexyl)-4-naphthalen-1-yl-N-(2-nitrophenyl)-1,3-thiazol-2-imine
PubChem CID23768420
Molecular FormulaC27H29N3O2S
Molecular Weight459.62 g/mol
Exact Mass459.20
IUPAC Name3-(2-ethylhexyl)-4-naphthalen-1-yl-N-(2-nitrophenyl)-1,3-thiazol-2-imine
SMILESCCCCC(CC)Cn1c(-c2cccc3ccccc23)cs/c1=N\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C27H29N3O2S/c1-3-5-11-20(4-2)18-29-26(23-15-10-13-21-12-6-7-14-22(21)23)19-33-27(29)28-24-16-8-9-17-25(24)30(31)32/h6-10,12-17,19-20H,3-5,11,18H2,1-2H3/b28-27-
InChIKeyGWYXGNKLZXZCAH-DQSJHHFOSA-N
XLogP7.73
TPSA60.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', '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

N-(2,4-dimethylphenyl)-3-(2-ethylhexyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23820175
3-butyl-4-methyl-N-(2-nitrophenyl)-1,3-thiazol-2-imine
CID 23741646
2,7-dibromo-9-(2-ethylhexyl)-3,6-dinitrocarbazole
CID 12982433
4-(2-bromophenyl)-3-(3-imidazol-1-ylpropyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine
CID 23795704
4-(2-bromophenyl)-N-(2-nitrophenyl)-3-(1-phenylethyl)-1,3-thiazol-2-imine
CID 23959323
6-[3-(2-methylpropyl)-2-(2-nitrophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23908657
3-(5-methylhexan-2-yl)-N-(2-nitrophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23769735
ethyl 4-[2-(2-nitrophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]butanoate
CID 23935863
4-(2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine
CID 23903094
4-(4-cyclohexylphenyl)-N-(2-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine
CID 23821694
2-naphthalen-1-yl-3-nitrothiophene
CID 46210339
4-(1-benzofuran-2-yl)-3-[(4-fluorophenyl)methyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine
CID 23911040

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexyl)-4-naphthalen-1-yl-N-(2-nitrophenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-(2-ethylhexyl)-4-naphthalen-1-yl-N-(2-nitrophenyl)-1,3-thiazol-2-imine (CID 23768420) is 3-(2-ethylhexyl)-4-naphthalen-1-yl-N-(2-nitrophenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-(2-ethylhexyl)-4-naphthalen-1-yl-N-(2-nitrophenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-(2-ethylhexyl)-4-naphthalen-1-yl-N-(2-nitrophenyl)-1,3-thiazol-2-imine is CCCCC(CC)Cn1c(-c2cccc3ccccc23)cs/c1=N\c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-ethylhexyl)-4-naphthalen-1-yl-N-(2-nitrophenyl)-1,3-thiazol-2-imine?
The InChIKey is GWYXGNKLZXZCAH-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H29N3O2S/c1-3-5-11-20(4-2)18-29-26(23-15-10-13-21-12-6-7-14-22(21)23)19-33-27(29)28-24-16-8-9-17-25(24)30(31)32/h6-10,12-17,19-20H,3-5,11,18H2,1-2H3/b28-27-.
What are the key properties of 3-(2-ethylhexyl)-4-naphthalen-1-yl-N-(2-nitrophenyl)-1,3-thiazol-2-imine?
3-(2-ethylhexyl)-4-naphthalen-1-yl-N-(2-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 459.62 g/mol, XLogP of 7.73, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexyl)-4-naphthalen-1-yl-N-(2-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23768420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).