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

C14H13N3O2S — CID 115687971

IUPAC4,5-dimethyl-2-[(4-nitroindol-1-yl)methyl]-1,3-thiazole
SMILESCc1nc(Cn2ccc3c([N+](=O)[O-])cccc32)sc1C
InChIInChI=1S/C14H13N3O2S/c1-9-10(2)20-14(15-9)8-16-7-6-11-12(16)4-3-5-13(11)17(18)19/h3-7H,8H2,1-2H3
InChIKeyNJWAACKYSOSDHR-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.67
Rot. Bonds3

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

4,5-dimethyl-2-[(4-nitroindol-1-yl)methyl]-1,3-thiazole (PubChem CID 115687971) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 4,5-dimethyl-2-[(4-nitroindol-1-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name4,5-dimethyl-2-[(4-nitroindol-1-yl)methyl]-1,3-thiazole
PubChem CID115687971
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name4,5-dimethyl-2-[(4-nitroindol-1-yl)methyl]-1,3-thiazole
SMILESCc1nc(Cn2ccc3c([N+](=O)[O-])cccc32)sc1C
InChIInChI=1S/C14H13N3O2S/c1-9-10(2)20-14(15-9)8-16-7-6-11-12(16)4-3-5-13(11)17(18)19/h3-7H,8H2,1-2H3
InChIKeyNJWAACKYSOSDHR-UHFFFAOYSA-N
XLogP3.67
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.67
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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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[(4-nitroindol-1-yl)methyl]-1,3-thiazole?
The IUPAC name of 4,5-dimethyl-2-[(4-nitroindol-1-yl)methyl]-1,3-thiazole (CID 115687971) is 4,5-dimethyl-2-[(4-nitroindol-1-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 4,5-dimethyl-2-[(4-nitroindol-1-yl)methyl]-1,3-thiazole?
The canonical SMILES for 4,5-dimethyl-2-[(4-nitroindol-1-yl)methyl]-1,3-thiazole is Cc1nc(Cn2ccc3c([N+](=O)[O-])cccc32)sc1C.
What is the InChIKey of 4,5-dimethyl-2-[(4-nitroindol-1-yl)methyl]-1,3-thiazole?
The InChIKey is NJWAACKYSOSDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-9-10(2)20-14(15-9)8-16-7-6-11-12(16)4-3-5-13(11)17(18)19/h3-7H,8H2,1-2H3.
What are the key properties of 4,5-dimethyl-2-[(4-nitroindol-1-yl)methyl]-1,3-thiazole?
4,5-dimethyl-2-[(4-nitroindol-1-yl)methyl]-1,3-thiazole has a molecular weight of 287.34 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[(4-nitroindol-1-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 115687971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).