3-methoxy-4-[[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol

C15H14N6O4S — CID 163203806

IUPAC3-methoxy-4-[[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol
SMILESCOc1cc(O)ccc1C=Nc1nnc(Cn2c([N+](=O)[O-])cnc2C)s1
InChIInChI=1S/C15H14N6O4S/c1-9-16-7-14(21(23)24)20(9)8-13-18-19-15(26-13)17-6-10-3-4-11(22)5-12(10)25-2/h3-7,22H,8H2,1-2H3
InChIKeyFTONGOHRGQATEW-UHFFFAOYSA-N
MW374.38 g/mol
LogP2.46
Rot. Bonds6

About 3-methoxy-4-[[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol

3-methoxy-4-[[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol (PubChem CID 163203806) has the molecular formula C15H14N6O4S and a molecular weight of 374.38 g/mol. Its IUPAC name is 3-methoxy-4-[[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol.

Molecular Properties

Compound Name3-methoxy-4-[[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol
PubChem CID163203806
Molecular FormulaC15H14N6O4S
Molecular Weight374.38 g/mol
Exact Mass374.08
IUPAC Name3-methoxy-4-[[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol
SMILESCOc1cc(O)ccc1C=Nc1nnc(Cn2c([N+](=O)[O-])cnc2C)s1
InChIInChI=1S/C15H14N6O4S/c1-9-16-7-14(21(23)24)20(9)8-13-18-19-15(26-13)17-6-10-3-4-11(22)5-12(10)25-2/h3-7,22H,8H2,1-2H3
InChIKeyFTONGOHRGQATEW-UHFFFAOYSA-N
XLogP2.46
TPSA128.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)methanimine
CID 163203810
1-(methoxymethyl)-2-methyl-5-nitroimidazole
CID 131132277
(E)-N-[5-(carbazol-9-ylmethyl)-1,3,4-thiadiazol-2-yl]-1-(2-nitrophenyl)methanimine
CID 10811674
2-methoxy-N'-[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]benzohydrazide
CID 155884559
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 173359449
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 87813191
2-(2-methyl-5-nitroimidazol-1-yl)acetaldehyde
CID 11105771
N-(4-methoxyphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 2966638
N-(3-methoxyphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 134052238
N-(2,6-dimethylphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 538001
4-methyl-3-[(2-methyl-5-nitroimidazol-1-yl)methyl]-5-methylsulfonyl-1,2,4-triazole
CID 5298731
3,5-dihydroxybenzoic acid;tris(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)
CID 139062933

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol?
The IUPAC name of 3-methoxy-4-[[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol (CID 163203806) is 3-methoxy-4-[[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol.
What is the SMILES notation for 3-methoxy-4-[[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol?
The canonical SMILES for 3-methoxy-4-[[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol is COc1cc(O)ccc1C=Nc1nnc(Cn2c([N+](=O)[O-])cnc2C)s1.
What is the InChIKey of 3-methoxy-4-[[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol?
The InChIKey is FTONGOHRGQATEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O4S/c1-9-16-7-14(21(23)24)20(9)8-13-18-19-15(26-13)17-6-10-3-4-11(22)5-12(10)25-2/h3-7,22H,8H2,1-2H3.
What are the key properties of 3-methoxy-4-[[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol?
3-methoxy-4-[[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol has a molecular weight of 374.38 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol is sourced from PubChem (CID 163203806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).