4-cyclohexyl-2-[2-(3-nitrophenyl)ethenyl]-1,3-thiazole

C17H18N2O2S — CID 54482005

IUPAC4-cyclohexyl-2-[2-(3-nitrophenyl)ethenyl]-1,3-thiazole
SMILESO=[N+]([O-])c1cccc(C=Cc2nc(C3CCCCC3)cs2)c1
InChIInChI=1S/C17H18N2O2S/c20-19(21)15-8-4-5-13(11-15)9-10-17-18-16(12-22-17)14-6-2-1-3-7-14/h4-5,8-12,14H,1-3,6-7H2
InChIKeyXPQNZXRXRYFDBV-UHFFFAOYSA-N
MW314.41 g/mol
LogP5.27
Rot. Bonds4

About 4-cyclohexyl-2-[2-(3-nitrophenyl)ethenyl]-1,3-thiazole

4-cyclohexyl-2-[2-(3-nitrophenyl)ethenyl]-1,3-thiazole (PubChem CID 54482005) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 4-cyclohexyl-2-[2-(3-nitrophenyl)ethenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-cyclohexyl-2-[2-(3-nitrophenyl)ethenyl]-1,3-thiazole
PubChem CID54482005
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name4-cyclohexyl-2-[2-(3-nitrophenyl)ethenyl]-1,3-thiazole
SMILESO=[N+]([O-])c1cccc(C=Cc2nc(C3CCCCC3)cs2)c1
InChIInChI=1S/C17H18N2O2S/c20-19(21)15-8-4-5-13(11-15)9-10-17-18-16(12-22-17)14-6-2-1-3-7-14/h4-5,8-12,14H,1-3,6-7H2
InChIKeyXPQNZXRXRYFDBV-UHFFFAOYSA-N
XLogP5.27
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.41
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-cyclobutyl-2-[2-(3-nitrophenyl)ethenyl]-1,3-thiazole;hydrochloride
CID 67723463
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 3408121
2-[(E)-2-(3-chlorophenyl)ethenyl]-4-(4-nitrophenyl)-1,3-thiazole
CID 6028763
(3-nitrophenyl)cycloheptane
CID 142001294
5-fluoro-2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 54311018
1-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzene
CID 23386675
3-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]phenyl]carbamoyl]-3-ethylpentanoic acid
CID 54069812
3-[(Z)-2-(3-nitrophenyl)ethenyl]aniline
CID 92527304
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 733841
(E)-N-cyclopentyloxy-3-(3-nitrophenyl)prop-2-enamide
CID 83202528
2-[2-(3-nitrophenyl)ethenyl]-1H-benzimidazole;hydrochloride
CID 71966072

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-2-[2-(3-nitrophenyl)ethenyl]-1,3-thiazole?
The IUPAC name of 4-cyclohexyl-2-[2-(3-nitrophenyl)ethenyl]-1,3-thiazole (CID 54482005) is 4-cyclohexyl-2-[2-(3-nitrophenyl)ethenyl]-1,3-thiazole.
What is the SMILES notation for 4-cyclohexyl-2-[2-(3-nitrophenyl)ethenyl]-1,3-thiazole?
The canonical SMILES for 4-cyclohexyl-2-[2-(3-nitrophenyl)ethenyl]-1,3-thiazole is O=[N+]([O-])c1cccc(C=Cc2nc(C3CCCCC3)cs2)c1.
What is the InChIKey of 4-cyclohexyl-2-[2-(3-nitrophenyl)ethenyl]-1,3-thiazole?
The InChIKey is XPQNZXRXRYFDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c20-19(21)15-8-4-5-13(11-15)9-10-17-18-16(12-22-17)14-6-2-1-3-7-14/h4-5,8-12,14H,1-3,6-7H2.
What are the key properties of 4-cyclohexyl-2-[2-(3-nitrophenyl)ethenyl]-1,3-thiazole?
4-cyclohexyl-2-[2-(3-nitrophenyl)ethenyl]-1,3-thiazole has a molecular weight of 314.41 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-2-[2-(3-nitrophenyl)ethenyl]-1,3-thiazole is sourced from PubChem (CID 54482005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).