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

C12H13N3O2S — CID 54883135

IUPACN-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
SMILESCCc1ncc(CNc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C12H13N3O2S/c1-2-12-14-8-11(18-12)7-13-9-3-5-10(6-4-9)15(16)17/h3-6,8,13H,2,7H2,1H3
InChIKeyZTYMEGYFFZIUIR-UHFFFAOYSA-N
MW263.32 g/mol
LogP3.23
Rot. Bonds5

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

N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline (PubChem CID 54883135) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound NameN-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
PubChem CID54883135
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC NameN-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
SMILESCCc1ncc(CNc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C12H13N3O2S/c1-2-12-14-8-11(18-12)7-13-9-3-5-10(6-4-9)15(16)17/h3-6,8,13H,2,7H2,1H3
InChIKeyZTYMEGYFFZIUIR-UHFFFAOYSA-N
XLogP3.23
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 53.23
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-ethyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline?
The IUPAC name of N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline (CID 54883135) is N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline.
What is the SMILES notation for N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline?
The canonical SMILES for N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline is CCc1ncc(CNc2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline?
The InChIKey is ZTYMEGYFFZIUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-2-12-14-8-11(18-12)7-13-9-3-5-10(6-4-9)15(16)17/h3-6,8,13H,2,7H2,1H3.
What are the key properties of N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline?
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline has a molecular weight of 263.32 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 54883135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).