2-(2,5-dimethylpyrrol-1-yl)-4-(3-nitrophenyl)-1,3-thiazole

C15H13N3O2S — CID 86579154

IUPAC2-(2,5-dimethylpyrrol-1-yl)-4-(3-nitrophenyl)-1,3-thiazole
SMILESCc1ccc(C)n1-c1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C15H13N3O2S/c1-10-6-7-11(2)17(10)15-16-14(9-21-15)12-4-3-5-13(8-12)18(19)20/h3-9H,1-2H3
InChIKeyUXZZOJMAJXAFGR-UHFFFAOYSA-N
MW299.36 g/mol
LogP4.13
Rot. Bonds3

About 2-(2,5-dimethylpyrrol-1-yl)-4-(3-nitrophenyl)-1,3-thiazole

2-(2,5-dimethylpyrrol-1-yl)-4-(3-nitrophenyl)-1,3-thiazole (PubChem CID 86579154) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-4-(3-nitrophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-4-(3-nitrophenyl)-1,3-thiazole
PubChem CID86579154
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-4-(3-nitrophenyl)-1,3-thiazole
SMILESCc1ccc(C)n1-c1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C15H13N3O2S/c1-10-6-7-11(2)17(10)15-16-14(9-21-15)12-4-3-5-13(8-12)18(19)20/h3-9H,1-2H3
InChIKeyUXZZOJMAJXAFGR-UHFFFAOYSA-N
XLogP4.13
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 54.13
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

2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
2-(3-methylphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 9421686
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
2-bromo-4-(3-nitrophenyl)-1,3-thiazole;ethanol
CID 176652782
5-methyl-4-[(4-nitrophenyl)diazenyl]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one
CID 3939931
2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8963369
ethyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate
CID 10423662
2-(3-fluorophenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8964938
2-[methyl(sulfinato)amino]-4-(3-nitrophenyl)-1,3-thiazole
CID 90138603
4-[(4-bromophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one
CID 3931564
2-[methyl(sulfino)amino]-4-(3-nitrophenyl)-1,3-thiazole
CID 90138604
(4S)-4-[(4-bromophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one
CID 98119124

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-(3-nitrophenyl)-1,3-thiazole?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-(3-nitrophenyl)-1,3-thiazole (CID 86579154) is 2-(2,5-dimethylpyrrol-1-yl)-4-(3-nitrophenyl)-1,3-thiazole.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-4-(3-nitrophenyl)-1,3-thiazole?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-4-(3-nitrophenyl)-1,3-thiazole is Cc1ccc(C)n1-c1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-4-(3-nitrophenyl)-1,3-thiazole?
The InChIKey is UXZZOJMAJXAFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-10-6-7-11(2)17(10)15-16-14(9-21-15)12-4-3-5-13(8-12)18(19)20/h3-9H,1-2H3.
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-4-(3-nitrophenyl)-1,3-thiazole?
2-(2,5-dimethylpyrrol-1-yl)-4-(3-nitrophenyl)-1,3-thiazole has a molecular weight of 299.36 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-4-(3-nitrophenyl)-1,3-thiazole is sourced from PubChem (CID 86579154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).