4-methyl-2-[(5-nitroindol-1-yl)methyl]-1,3-thiazole

C13H11N3O2S — CID 116619186

IUPAC4-methyl-2-[(5-nitroindol-1-yl)methyl]-1,3-thiazole
SMILESCc1csc(Cn2ccc3cc([N+](=O)[O-])ccc32)n1
InChIInChI=1S/C13H11N3O2S/c1-9-8-19-13(14-9)7-15-5-4-10-6-11(16(17)18)2-3-12(10)15/h2-6,8H,7H2,1H3
InChIKeyFYJXKZPVYCAVHO-UHFFFAOYSA-N
MW273.32 g/mol
LogP3.36
Rot. Bonds3

About 4-methyl-2-[(5-nitroindol-1-yl)methyl]-1,3-thiazole

4-methyl-2-[(5-nitroindol-1-yl)methyl]-1,3-thiazole (PubChem CID 116619186) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 4-methyl-2-[(5-nitroindol-1-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-methyl-2-[(5-nitroindol-1-yl)methyl]-1,3-thiazole
PubChem CID116619186
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Name4-methyl-2-[(5-nitroindol-1-yl)methyl]-1,3-thiazole
SMILESCc1csc(Cn2ccc3cc([N+](=O)[O-])ccc32)n1
InChIInChI=1S/C13H11N3O2S/c1-9-8-19-13(14-9)7-15-5-4-10-6-11(16(17)18)2-3-12(10)15/h2-6,8H,7H2,1H3
InChIKeyFYJXKZPVYCAVHO-UHFFFAOYSA-N
XLogP3.36
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[1-[(4-methyl-1,3-thiazol-2-yl)methyl]indol-5-yl]methanol
CID 102912636
3-[(5-nitroindol-1-yl)methyl]thiophene-2-carboxylic acid
CID 63640030
1-[(3-methylimidazol-4-yl)methyl]-5-nitroindole
CID 116619218
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-nitroindole
CID 116619134
N,2-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitroaniline
CID 133340497
1-(2-methylprop-2-enyl)-5-nitroindole
CID 116619158
1-(5-nitroindol-1-yl)propan-2-ol
CID 116619106
1-[(2-methoxyphenyl)methyl]-5-nitroindole
CID 116619235
N-methyl-2-(5-nitroindol-1-yl)acetamide
CID 47460620
1-(5-nitroindol-1-yl)butan-2-one
CID 62041234
5-nitro-1-(2-thiophen-2-ylethyl)indole
CID 116619096
4-[(5-nitroindol-1-yl)methyl]benzamide
CID 70316559

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(5-nitroindol-1-yl)methyl]-1,3-thiazole?
The IUPAC name of 4-methyl-2-[(5-nitroindol-1-yl)methyl]-1,3-thiazole (CID 116619186) is 4-methyl-2-[(5-nitroindol-1-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 4-methyl-2-[(5-nitroindol-1-yl)methyl]-1,3-thiazole?
The canonical SMILES for 4-methyl-2-[(5-nitroindol-1-yl)methyl]-1,3-thiazole is Cc1csc(Cn2ccc3cc([N+](=O)[O-])ccc32)n1.
What is the InChIKey of 4-methyl-2-[(5-nitroindol-1-yl)methyl]-1,3-thiazole?
The InChIKey is FYJXKZPVYCAVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c1-9-8-19-13(14-9)7-15-5-4-10-6-11(16(17)18)2-3-12(10)15/h2-6,8H,7H2,1H3.
What are the key properties of 4-methyl-2-[(5-nitroindol-1-yl)methyl]-1,3-thiazole?
4-methyl-2-[(5-nitroindol-1-yl)methyl]-1,3-thiazole has a molecular weight of 273.32 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(5-nitroindol-1-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 116619186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).