5-[(4-nitrophenyl)methyl]-4-pentyl-1,3-thiazole

C15H18N2O2S — CID 57285262

IUPAC5-[(4-nitrophenyl)methyl]-4-pentyl-1,3-thiazole
SMILESCCCCCc1ncsc1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H18N2O2S/c1-2-3-4-5-14-15(20-11-16-14)10-12-6-8-13(9-7-12)17(18)19/h6-9,11H,2-5,10H2,1H3
InChIKeyNGEDBDWNZSFSCV-UHFFFAOYSA-N
MW290.39 g/mol
LogP4.37
Rot. Bonds7

About 5-[(4-nitrophenyl)methyl]-4-pentyl-1,3-thiazole

5-[(4-nitrophenyl)methyl]-4-pentyl-1,3-thiazole (PubChem CID 57285262) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 5-[(4-nitrophenyl)methyl]-4-pentyl-1,3-thiazole.

Molecular Properties

Compound Name5-[(4-nitrophenyl)methyl]-4-pentyl-1,3-thiazole
PubChem CID57285262
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name5-[(4-nitrophenyl)methyl]-4-pentyl-1,3-thiazole
SMILESCCCCCc1ncsc1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H18N2O2S/c1-2-3-4-5-14-15(20-11-16-14)10-12-6-8-13(9-7-12)17(18)19/h6-9,11H,2-5,10H2,1H3
InChIKeyNGEDBDWNZSFSCV-UHFFFAOYSA-N
XLogP4.37
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze 5-[(4-nitrophenyl)methyl]-4-pentyl-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-butyl-2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole
CID 57231235
5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-amine
CID 19775545
N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine
CID 12923057
N-[4-(4-nitrophenyl)butyl]pentan-1-amine;hydrochloride
CID 173432321
1-nitro-4-octadecoxybenzene
CID 4258205
ethane;1-nitro-4-propylbenzene
CID 123575523
1-[(4-nitrophenyl)methyl]-4-octylpyridin-1-ium
CID 23338495
2-[[5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-yl]amino]acetate
CID 19775567
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
1-butyl-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 59899422
methanesulfonate;4-(4-nitrophenyl)butyl-dipentylazanium
CID 20534914
methyl 2-[5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-yl]acetate
CID 19775556

Frequently Asked Questions

What is the IUPAC name of 5-[(4-nitrophenyl)methyl]-4-pentyl-1,3-thiazole?
The IUPAC name of 5-[(4-nitrophenyl)methyl]-4-pentyl-1,3-thiazole (CID 57285262) is 5-[(4-nitrophenyl)methyl]-4-pentyl-1,3-thiazole.
What is the SMILES notation for 5-[(4-nitrophenyl)methyl]-4-pentyl-1,3-thiazole?
The canonical SMILES for 5-[(4-nitrophenyl)methyl]-4-pentyl-1,3-thiazole is CCCCCc1ncsc1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-[(4-nitrophenyl)methyl]-4-pentyl-1,3-thiazole?
The InChIKey is NGEDBDWNZSFSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-2-3-4-5-14-15(20-11-16-14)10-12-6-8-13(9-7-12)17(18)19/h6-9,11H,2-5,10H2,1H3.
What are the key properties of 5-[(4-nitrophenyl)methyl]-4-pentyl-1,3-thiazole?
5-[(4-nitrophenyl)methyl]-4-pentyl-1,3-thiazole has a molecular weight of 290.39 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-nitrophenyl)methyl]-4-pentyl-1,3-thiazole is sourced from PubChem (CID 57285262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).