2-cyclohexyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

C17H16N4O3S — CID 39197993

IUPAC2-cyclohexyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESO=Cc1c(-c2ccc([N+](=O)[O-])cc2)nc2sc(C3CCCCC3)nn12
InChIInChI=1S/C17H16N4O3S/c22-10-14-15(11-6-8-13(9-7-11)21(23)24)18-17-20(14)19-16(25-17)12-4-2-1-3-5-12/h6-10,12H,1-5H2
InChIKeyHVTOYNAKTRRYEC-UHFFFAOYSA-N
MW356.41 g/mol
LogP4.23
Rot. Bonds4

About 2-cyclohexyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

2-cyclohexyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (PubChem CID 39197993) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 2-cyclohexyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-cyclohexyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
PubChem CID39197993
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name2-cyclohexyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESO=Cc1c(-c2ccc([N+](=O)[O-])cc2)nc2sc(C3CCCCC3)nn12
InChIInChI=1S/C17H16N4O3S/c22-10-14-15(11-6-8-13(9-7-11)21(23)24)18-17-20(14)19-16(25-17)12-4-2-1-3-5-12/h6-10,12H,1-5H2
InChIKeyHVTOYNAKTRRYEC-UHFFFAOYSA-N
XLogP4.23
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

2-cyclopropyl-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39197951
2-cyclopropyl-6-[4-(2-methylprop-2-enoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39197982
2-cyclohexyl-6-(2-ethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198012
2,3-dimethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 50878469
2-(2-cyclohexylethyl)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198215
(5Z)-5-[[6-(4-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 57403573
[2-cyclobutyl-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methanol
CID 94961521
propan-2-yl 5-formyl-3-methyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylate
CID 82036120
(6Z)-6-[(2-cyclohexyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 56726700
N-[(E)-[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 127032293
trans-(1S,2S)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]cyclopentan-1-ol
CID 102735263
2-benzyl-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 118714321

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The IUPAC name of 2-cyclohexyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (CID 39197993) is 2-cyclohexyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.
What is the SMILES notation for 2-cyclohexyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The canonical SMILES for 2-cyclohexyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is O=Cc1c(-c2ccc([N+](=O)[O-])cc2)nc2sc(C3CCCCC3)nn12.
What is the InChIKey of 2-cyclohexyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The InChIKey is HVTOYNAKTRRYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c22-10-14-15(11-6-8-13(9-7-11)21(23)24)18-17-20(14)19-16(25-17)12-4-2-1-3-5-12/h6-10,12H,1-5H2.
What are the key properties of 2-cyclohexyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
2-cyclohexyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde has a molecular weight of 356.41 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is sourced from PubChem (CID 39197993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).