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

C14H12N6O2S — CID 163203776

IUPACN-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-phenylmethanimine
SMILESCc1ncc([N+](=O)[O-])n1Cc1nnc(N=Cc2ccccc2)s1
InChIInChI=1S/C14H12N6O2S/c1-10-15-8-13(20(21)22)19(10)9-12-17-18-14(23-12)16-7-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyQKOKECDXLBYBDT-UHFFFAOYSA-N
MW328.36 g/mol
LogP2.75
Rot. Bonds5

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

N-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-phenylmethanimine (PubChem CID 163203776) has the molecular formula C14H12N6O2S and a molecular weight of 328.36 g/mol. Its IUPAC name is N-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-phenylmethanimine.

Molecular Properties

Compound NameN-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-phenylmethanimine
PubChem CID163203776
Molecular FormulaC14H12N6O2S
Molecular Weight328.36 g/mol
Exact Mass328.07
IUPAC NameN-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-phenylmethanimine
SMILESCc1ncc([N+](=O)[O-])n1Cc1nnc(N=Cc2ccccc2)s1
InChIInChI=1S/C14H12N6O2S/c1-10-15-8-13(20(21)22)19(10)9-12-17-18-14(23-12)16-7-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyQKOKECDXLBYBDT-UHFFFAOYSA-N
XLogP2.75
TPSA99.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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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-phenylmethanimine?
The IUPAC name of N-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-phenylmethanimine (CID 163203776) is N-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-phenylmethanimine.
What is the SMILES notation for N-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-phenylmethanimine?
The canonical SMILES for N-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-phenylmethanimine is Cc1ncc([N+](=O)[O-])n1Cc1nnc(N=Cc2ccccc2)s1.
What is the InChIKey of N-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-phenylmethanimine?
The InChIKey is QKOKECDXLBYBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O2S/c1-10-15-8-13(20(21)22)19(10)9-12-17-18-14(23-12)16-7-11-5-3-2-4-6-11/h2-8H,9H2,1H3.
What are the key properties of N-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-phenylmethanimine?
N-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-phenylmethanimine has a molecular weight of 328.36 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 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-phenylmethanimine is sourced from PubChem (CID 163203776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).