2-(3-nitrophenyl)-4-propyl-1,3-thiazole

C12H12N2O2S — CID 113239665

IUPAC2-(3-nitrophenyl)-4-propyl-1,3-thiazole
SMILESCCCc1csc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H12N2O2S/c1-2-4-10-8-17-12(13-10)9-5-3-6-11(7-9)14(15)16/h3,5-8H,2,4H2,1H3
InChIKeyMAOGUQSMPKINSW-UHFFFAOYSA-N
MW248.31 g/mol
LogP3.67
Rot. Bonds4

About 2-(3-nitrophenyl)-4-propyl-1,3-thiazole

2-(3-nitrophenyl)-4-propyl-1,3-thiazole (PubChem CID 113239665) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-4-propyl-1,3-thiazole.

Molecular Properties

Compound Name2-(3-nitrophenyl)-4-propyl-1,3-thiazole
PubChem CID113239665
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name2-(3-nitrophenyl)-4-propyl-1,3-thiazole
SMILESCCCc1csc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H12N2O2S/c1-2-4-10-8-17-12(13-10)9-5-3-6-11(7-9)14(15)16/h3,5-8H,2,4H2,1H3
InChIKeyMAOGUQSMPKINSW-UHFFFAOYSA-N
XLogP3.67
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 53.67
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

2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
N-ethyl-1-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]ethanamine
CID 64543684
3-methyl-3-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methylamino]butan-1-ol
CID 111469051
[3-(4-propyl-1,3-thiazol-2-yl)phenyl]methanamine;hydrochloride
CID 120558535
2-(3-methylphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 9421686
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
3,3-dimethyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-amine
CID 120782034
N-[2-(ethylamino)ethyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 119509488
[3-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120781008
2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8963369
1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-5-one
CID 75439268
2-(3-fluorophenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8964938

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-4-propyl-1,3-thiazole?
The IUPAC name of 2-(3-nitrophenyl)-4-propyl-1,3-thiazole (CID 113239665) is 2-(3-nitrophenyl)-4-propyl-1,3-thiazole.
What is the SMILES notation for 2-(3-nitrophenyl)-4-propyl-1,3-thiazole?
The canonical SMILES for 2-(3-nitrophenyl)-4-propyl-1,3-thiazole is CCCc1csc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 2-(3-nitrophenyl)-4-propyl-1,3-thiazole?
The InChIKey is MAOGUQSMPKINSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-2-4-10-8-17-12(13-10)9-5-3-6-11(7-9)14(15)16/h3,5-8H,2,4H2,1H3.
What are the key properties of 2-(3-nitrophenyl)-4-propyl-1,3-thiazole?
2-(3-nitrophenyl)-4-propyl-1,3-thiazole has a molecular weight of 248.31 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-4-propyl-1,3-thiazole is sourced from PubChem (CID 113239665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).