N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-4-nitroaniline

C14H17N3O2S — CID 133341186

IUPACN-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-4-nitroaniline
SMILESCCc1cnc(CCNc2ccc([N+](=O)[O-])cc2C)s1
InChIInChI=1S/C14H17N3O2S/c1-3-12-9-16-14(20-12)6-7-15-13-5-4-11(17(18)19)8-10(13)2/h4-5,8-9,15H,3,6-7H2,1-2H3
InChIKeyUODRYFOPNKKQSE-UHFFFAOYSA-N
MW291.38 g/mol
LogP3.58
Rot. Bonds6

About N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-4-nitroaniline

N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-4-nitroaniline (PubChem CID 133341186) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-4-nitroaniline
PubChem CID133341186
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC NameN-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-4-nitroaniline
SMILESCCc1cnc(CCNc2ccc([N+](=O)[O-])cc2C)s1
InChIInChI=1S/C14H17N3O2S/c1-3-12-9-16-14(20-12)6-7-15-13-5-4-11(17(18)19)8-10(13)2/h4-5,8-9,15H,3,6-7H2,1-2H3
InChIKeyUODRYFOPNKKQSE-UHFFFAOYSA-N
XLogP3.58
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 53.58
H-Bond Donors ≤ 51
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 N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-4-nitroaniline?
The IUPAC name of N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-4-nitroaniline (CID 133341186) is N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-4-nitroaniline.
What is the SMILES notation for N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-4-nitroaniline?
The canonical SMILES for N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-4-nitroaniline is CCc1cnc(CCNc2ccc([N+](=O)[O-])cc2C)s1.
What is the InChIKey of N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-4-nitroaniline?
The InChIKey is UODRYFOPNKKQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-3-12-9-16-14(20-12)6-7-15-13-5-4-11(17(18)19)8-10(13)2/h4-5,8-9,15H,3,6-7H2,1-2H3.
What are the key properties of N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-4-nitroaniline?
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-4-nitroaniline has a molecular weight of 291.38 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-4-nitroaniline is sourced from PubChem (CID 133341186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).