4-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-2-phenyl-1,3-thiazole

C16H13N3O3S — CID 5006694

IUPAC4-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-2-phenyl-1,3-thiazole
SMILESCc1ccc(OCc2csc(-c3ccccc3)n2)c([N+](=O)[O-])n1
InChIInChI=1S/C16H13N3O3S/c1-11-7-8-14(15(17-11)19(20)21)22-9-13-10-23-16(18-13)12-5-3-2-4-6-12/h2-8,10H,9H2,1H3
InChIKeyYBTODUPNVKGTIY-UHFFFAOYSA-N
MW327.37 g/mol
LogP4.00
Rot. Bonds5

About 4-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-2-phenyl-1,3-thiazole

4-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-2-phenyl-1,3-thiazole (PubChem CID 5006694) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is 4-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name4-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-2-phenyl-1,3-thiazole
PubChem CID5006694
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name4-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-2-phenyl-1,3-thiazole
SMILESCc1ccc(OCc2csc(-c3ccccc3)n2)c([N+](=O)[O-])n1
InChIInChI=1S/C16H13N3O3S/c1-11-7-8-14(15(17-11)19(20)21)22-9-13-10-23-16(18-13)12-5-3-2-4-6-12/h2-8,10H,9H2,1H3
InChIKeyYBTODUPNVKGTIY-UHFFFAOYSA-N
XLogP4.00
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(2-methoxy-5-nitrophenoxy)methyl]-2-phenyl-1,3-thiazole
CID 8946764
2-(4-methoxyphenyl)-4-[(2-nitro-3-pyridinyl)oxymethyl]-1,3-thiazole
CID 8648428
2-(3,4-dimethoxyphenyl)-4-[(2-nitro-3-pyridinyl)oxymethyl]-1,3-thiazole
CID 8648413
6-methyl-3-[(4-methylphenyl)methoxy]-2-nitropyridine
CID 2800220
5-methoxy-2-[(2-phenyl-1,3-thiazol-4-yl)methoxy]benzaldehyde
CID 24617834
4-[(2-chloro-4-phenylphenoxy)methyl]-2-phenyl-1,3-thiazole
CID 7550705
4-[(5-fluoro-2-nitrophenoxy)methyl]-2-(3-methoxyphenyl)-1,3-thiazole
CID 9492660
7-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 5028416
2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]-5-nitrobenzaldehyde
CID 38926198
5-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-1,3-thiazol-2-amine
CID 79775255
(2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-4-nitrobenzoate
CID 8629207
2-(4-fluorophenyl)-4-[(4-methoxy-2-nitrophenoxy)methyl]-1,3-thiazole
CID 8537624

Frequently Asked Questions

What is the IUPAC name of 4-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-2-phenyl-1,3-thiazole?
The IUPAC name of 4-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-2-phenyl-1,3-thiazole (CID 5006694) is 4-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-2-phenyl-1,3-thiazole.
What is the SMILES notation for 4-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-2-phenyl-1,3-thiazole?
The canonical SMILES for 4-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-2-phenyl-1,3-thiazole is Cc1ccc(OCc2csc(-c3ccccc3)n2)c([N+](=O)[O-])n1.
What is the InChIKey of 4-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-2-phenyl-1,3-thiazole?
The InChIKey is YBTODUPNVKGTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c1-11-7-8-14(15(17-11)19(20)21)22-9-13-10-23-16(18-13)12-5-3-2-4-6-12/h2-8,10H,9H2,1H3.
What are the key properties of 4-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-2-phenyl-1,3-thiazole?
4-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-2-phenyl-1,3-thiazole has a molecular weight of 327.37 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-2-phenyl-1,3-thiazole is sourced from PubChem (CID 5006694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).