N-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)methanimine

C14H11N7O4S — CID 163203810

IUPACN-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)methanimine
SMILESCc1ncc([N+](=O)[O-])n1Cc1nnc(N=Cc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C14H11N7O4S/c1-9-15-7-13(21(24)25)19(9)8-12-17-18-14(26-12)16-6-10-2-4-11(5-3-10)20(22)23/h2-7H,8H2,1H3
InChIKeyRGLTVZRDOUTONY-UHFFFAOYSA-N
MW373.35 g/mol
LogP2.66
Rot. Bonds6

About N-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)methanimine

N-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)methanimine (PubChem CID 163203810) has the molecular formula C14H11N7O4S and a molecular weight of 373.35 g/mol. Its IUPAC name is N-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)methanimine.

Molecular Properties

Compound NameN-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)methanimine
PubChem CID163203810
Molecular FormulaC14H11N7O4S
Molecular Weight373.35 g/mol
Exact Mass373.06
IUPAC NameN-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)methanimine
SMILESCc1ncc([N+](=O)[O-])n1Cc1nnc(N=Cc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C14H11N7O4S/c1-9-15-7-13(21(24)25)19(9)8-12-17-18-14(26-12)16-6-10-2-4-11(5-3-10)20(22)23/h2-7H,8H2,1H3
InChIKeyRGLTVZRDOUTONY-UHFFFAOYSA-N
XLogP2.66
TPSA142.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 52.66
H-Bond Donors ≤ 50
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

3-methoxy-4-[[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol
CID 163203806
2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 73348885
N,N-dimethyl-4-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]iminomethyl]aniline
CID 5182249
(Z)-1-(4-nitrophenyl)-N-(1,3-thiazol-2-yl)methanimine
CID 5365306
4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1-[(4-nitrophenyl)methyl]triazole
CID 155926428
2-(2-methyl-5-nitroimidazol-1-yl)acetaldehyde
CID 11105771
N-[(E)-(4-ethylphenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 71698413
2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 71698415
(E)-N-[5-(carbazol-9-ylmethyl)-1,3,4-thiadiazol-2-yl]-1-(2-nitrophenyl)methanimine
CID 10811674
(Z)-1-(4-ethylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)methanimine
CID 122714097
1-(methoxymethyl)-2-methyl-5-nitroimidazole
CID 131132277
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 87813191

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)methanimine?
The IUPAC name of N-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)methanimine (CID 163203810) is N-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)methanimine.
What is the SMILES notation for N-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)methanimine?
The canonical SMILES for N-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)methanimine is Cc1ncc([N+](=O)[O-])n1Cc1nnc(N=Cc2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of N-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)methanimine?
The InChIKey is RGLTVZRDOUTONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N7O4S/c1-9-15-7-13(21(24)25)19(9)8-12-17-18-14(26-12)16-6-10-2-4-11(5-3-10)20(22)23/h2-7H,8H2,1H3.
What are the key properties of N-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)methanimine?
N-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)methanimine has a molecular weight of 373.35 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)methanimine is sourced from PubChem (CID 163203810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).