2-(5-bromo-2-methoxyphenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazole

C16H15BrN4O3S — CID 18226999

IUPAC2-(5-bromo-2-methoxyphenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazole
SMILESCOc1ccc(Br)cc1-c1nc(Cn2nc(C)c([N+](=O)[O-])c2C)cs1
InChIInChI=1S/C16H15BrN4O3S/c1-9-15(21(22)23)10(2)20(19-9)7-12-8-25-16(18-12)13-6-11(17)4-5-14(13)24-3/h4-6,8H,7H2,1-3H3
InChIKeyVZUOAFIHQDSUFB-UHFFFAOYSA-N
MW423.29 g/mol
LogP4.35
Rot. Bonds5

About 2-(5-bromo-2-methoxyphenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazole

2-(5-bromo-2-methoxyphenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazole (PubChem CID 18226999) has the molecular formula C16H15BrN4O3S and a molecular weight of 423.29 g/mol. Its IUPAC name is 2-(5-bromo-2-methoxyphenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(5-bromo-2-methoxyphenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazole
PubChem CID18226999
Molecular FormulaC16H15BrN4O3S
Molecular Weight423.29 g/mol
Exact Mass422.00
IUPAC Name2-(5-bromo-2-methoxyphenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazole
SMILESCOc1ccc(Br)cc1-c1nc(Cn2nc(C)c([N+](=O)[O-])c2C)cs1
InChIInChI=1S/C16H15BrN4O3S/c1-9-15(21(22)23)10(2)20(19-9)7-12-8-25-16(18-12)13-6-11(17)4-5-14(13)24-3/h4-6,8H,7H2,1-3H3
InChIKeyVZUOAFIHQDSUFB-UHFFFAOYSA-N
XLogP4.35
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.29
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(5-bromo-2-methoxyphenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)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

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methoxyphenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazole?
The IUPAC name of 2-(5-bromo-2-methoxyphenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazole (CID 18226999) is 2-(5-bromo-2-methoxyphenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 2-(5-bromo-2-methoxyphenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazole?
The canonical SMILES for 2-(5-bromo-2-methoxyphenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazole is COc1ccc(Br)cc1-c1nc(Cn2nc(C)c([N+](=O)[O-])c2C)cs1.
What is the InChIKey of 2-(5-bromo-2-methoxyphenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazole?
The InChIKey is VZUOAFIHQDSUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O3S/c1-9-15(21(22)23)10(2)20(19-9)7-12-8-25-16(18-12)13-6-11(17)4-5-14(13)24-3/h4-6,8H,7H2,1-3H3.
What are the key properties of 2-(5-bromo-2-methoxyphenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazole?
2-(5-bromo-2-methoxyphenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazole has a molecular weight of 423.29 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methoxyphenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 18226999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).