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

C11H10N2O2S — CID 59106721

IUPAC2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole
SMILESCc1ncc(Cc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C11H10N2O2S/c1-8-12-7-11(16-8)6-9-2-4-10(5-3-9)13(14)15/h2-5,7H,6H2,1H3
InChIKeyNGFSPSHIHLYBQU-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.95
Rot. Bonds3

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

2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole (PubChem CID 59106721) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole
PubChem CID59106721
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole
SMILESCc1ncc(Cc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C11H10N2O2S/c1-8-12-7-11(16-8)6-9-2-4-10(5-3-9)13(14)15/h2-5,7H,6H2,1H3
InChIKeyNGFSPSHIHLYBQU-UHFFFAOYSA-N
XLogP2.95
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.95
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'}

Analyze 2-methyl-5-[(4-nitrophenyl)methyl]-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

(2-methyl-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate
CID 18759172
2-methyl-5-[(4-nitrophenyl)methyl]-1H-imidazole
CID 90695997
2-methyl-5-(4-nitrophenyl)sulfonyl-1,3-thiazole
CID 20795960
2-[(2-methyl-1,3-thiazol-5-yl)methoxy]-5-nitrobenzoic acid
CID 63020472
2,6-dichloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 104917275
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 103701893
4-butyl-2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole
CID 57231235
3-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-amine
CID 55081127
5-methyl-2-[(4-nitrophenyl)methyl]-1-oxidopyrimidin-1-ium
CID 86198941
2-[(4-nitrophenyl)methyl]pyrazine
CID 24786564
2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-nitropyridine-4-carbonitrile
CID 80719137
5-[[(4-nitrophenyl)methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-amine
CID 120899158

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole?
The IUPAC name of 2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole (CID 59106721) is 2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole?
The canonical SMILES for 2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole is Cc1ncc(Cc2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole?
The InChIKey is NGFSPSHIHLYBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c1-8-12-7-11(16-8)6-9-2-4-10(5-3-9)13(14)15/h2-5,7H,6H2,1H3.
What are the key properties of 2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole?
2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole has a molecular weight of 234.28 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole is sourced from PubChem (CID 59106721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).