2-ethyl-4-[(7-nitroindol-1-yl)methyl]-1,3-thiazole

C14H13N3O2S — CID 75469975

IUPAC2-ethyl-4-[(7-nitroindol-1-yl)methyl]-1,3-thiazole
SMILESCCc1nc(Cn2ccc3cccc([N+](=O)[O-])c32)cs1
InChIInChI=1S/C14H13N3O2S/c1-2-13-15-11(9-20-13)8-16-7-6-10-4-3-5-12(14(10)16)17(18)19/h3-7,9H,2,8H2,1H3
InChIKeyZFPNGZDZVGOZGW-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.62
Rot. Bonds4

About 2-ethyl-4-[(7-nitroindol-1-yl)methyl]-1,3-thiazole

2-ethyl-4-[(7-nitroindol-1-yl)methyl]-1,3-thiazole (PubChem CID 75469975) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-ethyl-4-[(7-nitroindol-1-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-ethyl-4-[(7-nitroindol-1-yl)methyl]-1,3-thiazole
PubChem CID75469975
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name2-ethyl-4-[(7-nitroindol-1-yl)methyl]-1,3-thiazole
SMILESCCc1nc(Cn2ccc3cccc([N+](=O)[O-])c32)cs1
InChIInChI=1S/C14H13N3O2S/c1-2-13-15-11(9-20-13)8-16-7-6-10-4-3-5-12(14(10)16)17(18)19/h3-7,9H,2,8H2,1H3
InChIKeyZFPNGZDZVGOZGW-UHFFFAOYSA-N
XLogP3.62
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.62
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-[(2-ethyl-1,3-thiazol-4-yl)methyl]indole-7-carbaldehyde
CID 102910167
1-[(3,5-dimethylphenyl)methyl]-7-nitroindole
CID 114936071
1-[(1-ethylpyrazol-4-yl)methyl]-7-nitroindole
CID 114936188
3-[(7-nitroindol-1-yl)methyl]thiophene-2-carboxylic acid
CID 114935559
1-[(2,6-dichlorophenyl)methyl]-7-nitroindole
CID 114936176
5-[(7-nitroindol-1-yl)methyl]-3-propyl-1,2,4-oxadiazole
CID 114936216
1-[(5-methyl-3-pyridinyl)methyl]-7-nitroindole
CID 102879264
1-(2-methylprop-2-enyl)-7-nitroindole
CID 114936103
4-[(7-ethylindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 43664492
N-methyl-1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]indol-7-yl]methanamine
CID 102913727
2-ethyl-4-[(4-fluoroindol-1-yl)methyl]-1,3-thiazole
CID 82793448
1-[(5-fluoro-2-methylphenyl)methyl]-7-nitroindole
CID 105375371

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(7-nitroindol-1-yl)methyl]-1,3-thiazole?
The IUPAC name of 2-ethyl-4-[(7-nitroindol-1-yl)methyl]-1,3-thiazole (CID 75469975) is 2-ethyl-4-[(7-nitroindol-1-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 2-ethyl-4-[(7-nitroindol-1-yl)methyl]-1,3-thiazole?
The canonical SMILES for 2-ethyl-4-[(7-nitroindol-1-yl)methyl]-1,3-thiazole is CCc1nc(Cn2ccc3cccc([N+](=O)[O-])c32)cs1.
What is the InChIKey of 2-ethyl-4-[(7-nitroindol-1-yl)methyl]-1,3-thiazole?
The InChIKey is ZFPNGZDZVGOZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-2-13-15-11(9-20-13)8-16-7-6-10-4-3-5-12(14(10)16)17(18)19/h3-7,9H,2,8H2,1H3.
What are the key properties of 2-ethyl-4-[(7-nitroindol-1-yl)methyl]-1,3-thiazole?
2-ethyl-4-[(7-nitroindol-1-yl)methyl]-1,3-thiazole has a molecular weight of 287.34 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(7-nitroindol-1-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 75469975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).