4-butyl-2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole

C15H18N2O2S — CID 57231235

IUPAC4-butyl-2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole
SMILESCCCCc1nc(C)sc1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H18N2O2S/c1-3-4-5-14-15(20-11(2)16-14)10-12-6-8-13(9-7-12)17(18)19/h6-9H,3-5,10H2,1-2H3
InChIKeyRVZZZDIXCABPOG-UHFFFAOYSA-N
MW290.39 g/mol
LogP4.29
Rot. Bonds6

About 4-butyl-2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole

4-butyl-2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole (PubChem CID 57231235) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 4-butyl-2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-butyl-2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole
PubChem CID57231235
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name4-butyl-2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole
SMILESCCCCc1nc(C)sc1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H18N2O2S/c1-3-4-5-14-15(20-11(2)16-14)10-12-6-8-13(9-7-12)17(18)19/h6-9H,3-5,10H2,1-2H3
InChIKeyRVZZZDIXCABPOG-UHFFFAOYSA-N
XLogP4.29
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 54.29
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

5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-amine
CID 19775545
5-[(4-nitrophenyl)methyl]-4-pentyl-1,3-thiazole
CID 57285262
2-[[5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-yl]amino]acetate
CID 19775567
methyl 2-[5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-yl]acetate
CID 19775556
2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole
CID 59106721
1-butyl-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 59899422
ethane;1-nitro-4-propylbenzene
CID 123575523
5-benzyl-4-butyl-1,3-thiazol-2-amine;hydrobromide
CID 141313794
2-[4-methyl-2-(4-nitrophenyl)-1,3-thiazol-5-yl]ethanamine
CID 79153259
4-butyl-N-(2-methoxyethyl)-2-(4-nitrophenyl)-1,3-thiazole-5-carboxamide
CID 66825226
2-methyl-5-[(4-nitrophenyl)methyl]-1H-imidazole
CID 90695997
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole?
The IUPAC name of 4-butyl-2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole (CID 57231235) is 4-butyl-2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole.
What is the SMILES notation for 4-butyl-2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole?
The canonical SMILES for 4-butyl-2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole is CCCCc1nc(C)sc1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-butyl-2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole?
The InChIKey is RVZZZDIXCABPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-3-4-5-14-15(20-11(2)16-14)10-12-6-8-13(9-7-12)17(18)19/h6-9H,3-5,10H2,1-2H3.
What are the key properties of 4-butyl-2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole?
4-butyl-2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole has a molecular weight of 290.39 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole is sourced from PubChem (CID 57231235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).