5-[5-methyl-4-[(3-nitrophenyl)methyl]thiophen-2-yl]-1,2-oxazole

C15H12N2O3S — CID 174408938

IUPAC5-[5-methyl-4-[(3-nitrophenyl)methyl]thiophen-2-yl]-1,2-oxazole
SMILESCc1sc(-c2ccno2)cc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H12N2O3S/c1-10-12(9-15(21-10)14-5-6-16-20-14)7-11-3-2-4-13(8-11)17(18)19/h2-6,8-9H,7H2,1H3
InChIKeyLWLYFKZLTCSTTG-UHFFFAOYSA-N
MW300.34 g/mol
LogP4.21
Rot. Bonds4

About 5-[5-methyl-4-[(3-nitrophenyl)methyl]thiophen-2-yl]-1,2-oxazole

5-[5-methyl-4-[(3-nitrophenyl)methyl]thiophen-2-yl]-1,2-oxazole (PubChem CID 174408938) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is 5-[5-methyl-4-[(3-nitrophenyl)methyl]thiophen-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name5-[5-methyl-4-[(3-nitrophenyl)methyl]thiophen-2-yl]-1,2-oxazole
PubChem CID174408938
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name5-[5-methyl-4-[(3-nitrophenyl)methyl]thiophen-2-yl]-1,2-oxazole
SMILESCc1sc(-c2ccno2)cc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H12N2O3S/c1-10-12(9-15(21-10)14-5-6-16-20-14)7-11-3-2-4-13(8-11)17(18)19/h2-6,8-9H,7H2,1H3
InChIKeyLWLYFKZLTCSTTG-UHFFFAOYSA-N
XLogP4.21
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[5-methyl-4-[(3-nitrophenyl)methyl]thiophen-2-yl]pyridine
CID 151966774
1-methyl-2-[(3-nitrophenyl)methyl]benzene
CID 174546856
1-methyl-3-[(3-nitrophenyl)methyl]benzene
CID 18724473
N-[(3-nitrophenyl)methyl]-2-(1,2-oxazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18686854
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
2-methyl-N-[4-methyl-2-[(3-nitrophenyl)methyl]-1,3-thiazol-5-yl]pyrazole-3-carboxamide
CID 71071362
2-chloro-5-methyl-4-[(3-nitrophenyl)methyl]pyrimidine
CID 161470493
1-[(3-chlorophenyl)methyl]-3-nitrobenzene
CID 57038379
2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 60688842
5-nitro-2-(1,2-oxazol-5-yl)phenol
CID 135445335
sodium 2-(3-nitrophenyl)acetate
CID 20571503
2-methyl-1-(3-nitrophenyl)propan-2-amine
CID 65015484

Frequently Asked Questions

What is the IUPAC name of 5-[5-methyl-4-[(3-nitrophenyl)methyl]thiophen-2-yl]-1,2-oxazole?
The IUPAC name of 5-[5-methyl-4-[(3-nitrophenyl)methyl]thiophen-2-yl]-1,2-oxazole (CID 174408938) is 5-[5-methyl-4-[(3-nitrophenyl)methyl]thiophen-2-yl]-1,2-oxazole.
What is the SMILES notation for 5-[5-methyl-4-[(3-nitrophenyl)methyl]thiophen-2-yl]-1,2-oxazole?
The canonical SMILES for 5-[5-methyl-4-[(3-nitrophenyl)methyl]thiophen-2-yl]-1,2-oxazole is Cc1sc(-c2ccno2)cc1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-[5-methyl-4-[(3-nitrophenyl)methyl]thiophen-2-yl]-1,2-oxazole?
The InChIKey is LWLYFKZLTCSTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-10-12(9-15(21-10)14-5-6-16-20-14)7-11-3-2-4-13(8-11)17(18)19/h2-6,8-9H,7H2,1H3.
What are the key properties of 5-[5-methyl-4-[(3-nitrophenyl)methyl]thiophen-2-yl]-1,2-oxazole?
5-[5-methyl-4-[(3-nitrophenyl)methyl]thiophen-2-yl]-1,2-oxazole has a molecular weight of 300.34 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-methyl-4-[(3-nitrophenyl)methyl]thiophen-2-yl]-1,2-oxazole is sourced from PubChem (CID 174408938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).