2-(3,4-dimethoxyphenyl)-4-[(2-nitro-3-pyridinyl)oxymethyl]-1,3-thiazole

C17H15N3O5S — CID 8648413

IUPAC2-(3,4-dimethoxyphenyl)-4-[(2-nitro-3-pyridinyl)oxymethyl]-1,3-thiazole
SMILESCOc1ccc(-c2nc(COc3cccnc3[N+](=O)[O-])cs2)cc1OC
InChIInChI=1S/C17H15N3O5S/c1-23-13-6-5-11(8-15(13)24-2)17-19-12(10-26-17)9-25-14-4-3-7-18-16(14)20(21)22/h3-8,10H,9H2,1-2H3
InChIKeyPUHBFJRCQSZNSZ-UHFFFAOYSA-N
MW373.39 g/mol
LogP3.71
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)-4-[(2-nitro-3-pyridinyl)oxymethyl]-1,3-thiazole

2-(3,4-dimethoxyphenyl)-4-[(2-nitro-3-pyridinyl)oxymethyl]-1,3-thiazole (PubChem CID 8648413) has the molecular formula C17H15N3O5S and a molecular weight of 373.39 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-4-[(2-nitro-3-pyridinyl)oxymethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-4-[(2-nitro-3-pyridinyl)oxymethyl]-1,3-thiazole
PubChem CID8648413
Molecular FormulaC17H15N3O5S
Molecular Weight373.39 g/mol
Exact Mass373.07
IUPAC Name2-(3,4-dimethoxyphenyl)-4-[(2-nitro-3-pyridinyl)oxymethyl]-1,3-thiazole
SMILESCOc1ccc(-c2nc(COc3cccnc3[N+](=O)[O-])cs2)cc1OC
InChIInChI=1S/C17H15N3O5S/c1-23-13-6-5-11(8-15(13)24-2)17-19-12(10-26-17)9-25-14-4-3-7-18-16(14)20(21)22/h3-8,10H,9H2,1-2H3
InChIKeyPUHBFJRCQSZNSZ-UHFFFAOYSA-N
XLogP3.71
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methoxyphenyl)-4-[(2-nitro-3-pyridinyl)oxymethyl]-1,3-thiazole
CID 8648428
4-[(2-methoxy-5-nitrophenoxy)methyl]-2-phenyl-1,3-thiazole
CID 8946764
2-(4-fluorophenyl)-4-[(4-methoxy-2-nitrophenoxy)methyl]-1,3-thiazole
CID 8537624
4-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-2-phenyl-1,3-thiazole
CID 5006694
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(3-methyl-2-pyridinyl)acetamide
CID 55450669
3-methoxy-2-nitropyridine
CID 556063
4-[(5-fluoro-2-nitrophenoxy)methyl]-2-(3-methoxyphenyl)-1,3-thiazole
CID 9492660
2-(3,4-dimethoxyphenyl)-4-[(5-methyl-2-pyridinyl)oxymethyl]-1,3-thiazole
CID 75464211
2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]-5-nitrobenzaldehyde
CID 38926198
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(3-nitrophenyl)acetamide
CID 51180014
2-(3,4-dimethoxyphenyl)-4-propyl-1,3-thiazole
CID 112692422
(4-methoxy-2-nitrophenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 55340489

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-4-[(2-nitro-3-pyridinyl)oxymethyl]-1,3-thiazole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-4-[(2-nitro-3-pyridinyl)oxymethyl]-1,3-thiazole (CID 8648413) is 2-(3,4-dimethoxyphenyl)-4-[(2-nitro-3-pyridinyl)oxymethyl]-1,3-thiazole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-4-[(2-nitro-3-pyridinyl)oxymethyl]-1,3-thiazole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-4-[(2-nitro-3-pyridinyl)oxymethyl]-1,3-thiazole is COc1ccc(-c2nc(COc3cccnc3[N+](=O)[O-])cs2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-4-[(2-nitro-3-pyridinyl)oxymethyl]-1,3-thiazole?
The InChIKey is PUHBFJRCQSZNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S/c1-23-13-6-5-11(8-15(13)24-2)17-19-12(10-26-17)9-25-14-4-3-7-18-16(14)20(21)22/h3-8,10H,9H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-4-[(2-nitro-3-pyridinyl)oxymethyl]-1,3-thiazole?
2-(3,4-dimethoxyphenyl)-4-[(2-nitro-3-pyridinyl)oxymethyl]-1,3-thiazole has a molecular weight of 373.39 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-4-[(2-nitro-3-pyridinyl)oxymethyl]-1,3-thiazole is sourced from PubChem (CID 8648413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).