2-chloro-5-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline

C11H10ClN3O2S — CID 113486866

IUPAC2-chloro-5-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline
SMILESCC(Nc1cc([N+](=O)[O-])ccc1Cl)c1cscn1
InChIInChI=1S/C11H10ClN3O2S/c1-7(11-5-18-6-13-11)14-10-4-8(15(16)17)2-3-9(10)12/h2-7,14H,1H3
InChIKeyUXURMYWDEALUER-UHFFFAOYSA-N
MW283.74 g/mol
LogP3.88
Rot. Bonds4

About 2-chloro-5-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline

2-chloro-5-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline (PubChem CID 113486866) has the molecular formula C11H10ClN3O2S and a molecular weight of 283.74 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline.

Molecular Properties

Compound Name2-chloro-5-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline
PubChem CID113486866
Molecular FormulaC11H10ClN3O2S
Molecular Weight283.74 g/mol
Exact Mass283.02
IUPAC Name2-chloro-5-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline
SMILESCC(Nc1cc([N+](=O)[O-])ccc1Cl)c1cscn1
InChIInChI=1S/C11H10ClN3O2S/c1-7(11-5-18-6-13-11)14-10-4-8(15(16)17)2-3-9(10)12/h2-7,14H,1H3
InChIKeyUXURMYWDEALUER-UHFFFAOYSA-N
XLogP3.88
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.74
LogP ≤ 53.88
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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Related Compounds

2-methyl-4-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline
CID 113486870
3-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline
CID 113486862
2-chloro-5-nitro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 54881749
2-chloro-N-[1-(2,5-difluorophenyl)ethyl]-5-nitroaniline
CID 43718912
2-[1-(2-chloro-5-nitroanilino)ethyl]-5-methylphenol
CID 43718767
2-chloro-N-(dicyclopropylmethyl)-5-nitroaniline
CID 43718933
2-chloro-5-nitro-N-octan-2-ylaniline
CID 43718899
2-chloro-N-[1-(2,5-dichlorophenyl)ethyl]-4-nitroaniline
CID 43686191
2-chloro-N-ethyl-5-nitroaniline
CID 43718971
2-methoxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitroaniline
CID 43717813
(2R)-2-amino-N-(2-chloro-5-nitrophenyl)propanamide
CID 78972381
2-chloro-5-nitro-N-(2,3,3-trimethylbutyl)aniline
CID 114270475

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline?
The IUPAC name of 2-chloro-5-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline (CID 113486866) is 2-chloro-5-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline.
What is the SMILES notation for 2-chloro-5-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline?
The canonical SMILES for 2-chloro-5-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline is CC(Nc1cc([N+](=O)[O-])ccc1Cl)c1cscn1.
What is the InChIKey of 2-chloro-5-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline?
The InChIKey is UXURMYWDEALUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2S/c1-7(11-5-18-6-13-11)14-10-4-8(15(16)17)2-3-9(10)12/h2-7,14H,1H3.
What are the key properties of 2-chloro-5-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline?
2-chloro-5-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline has a molecular weight of 283.74 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline is sourced from PubChem (CID 113486866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).