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

C12H12ClN3O2S — CID 63091422

IUPAC4-chloro-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline
SMILESCc1csc(C(C)Nc2ccc(Cl)cc2[N+](=O)[O-])n1
InChIInChI=1S/C12H12ClN3O2S/c1-7-6-19-12(14-7)8(2)15-10-4-3-9(13)5-11(10)16(17)18/h3-6,8,15H,1-2H3
InChIKeyMRTAXINWHCTQHA-UHFFFAOYSA-N
MW297.77 g/mol
LogP4.19
Rot. Bonds4

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

4-chloro-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline (PubChem CID 63091422) has the molecular formula C12H12ClN3O2S and a molecular weight of 297.77 g/mol. Its IUPAC name is 4-chloro-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name4-chloro-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline
PubChem CID63091422
Molecular FormulaC12H12ClN3O2S
Molecular Weight297.77 g/mol
Exact Mass297.03
IUPAC Name4-chloro-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline
SMILESCc1csc(C(C)Nc2ccc(Cl)cc2[N+](=O)[O-])n1
InChIInChI=1S/C12H12ClN3O2S/c1-7-6-19-12(14-7)8(2)15-10-4-3-9(13)5-11(10)16(17)18/h3-6,8,15H,1-2H3
InChIKeyMRTAXINWHCTQHA-UHFFFAOYSA-N
XLogP4.19
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 54.19
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

4-bromo-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline
CID 63091420
2-[1-(4-chloro-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374507
2-iodo-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-nitroaniline
CID 66094316
4-chloro-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-nitroaniline
CID 43686290
4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-2-nitroaniline
CID 43217989
4-chloro-N-(2-methylpentan-3-yl)-2-nitroaniline
CID 43781661
N-butan-2-yl-4-chloro-2-nitroaniline
CID 43080388
N-[1-(4-chlorophenyl)ethyl]-4-methyl-2-nitroaniline
CID 43718670
2-(4-chloro-2-nitroanilino)propanoic acid
CID 43468856
3-(4-chloro-2-nitroanilino)-2-methylbutan-1-ol
CID 113240538
3-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroimidazol-4-amine
CID 63091921
4-chloro-N-(1-methoxy-3-methylbutan-2-yl)-2-nitroaniline
CID 65048341

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline?
The IUPAC name of 4-chloro-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline (CID 63091422) is 4-chloro-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline.
What is the SMILES notation for 4-chloro-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline?
The canonical SMILES for 4-chloro-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline is Cc1csc(C(C)Nc2ccc(Cl)cc2[N+](=O)[O-])n1.
What is the InChIKey of 4-chloro-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline?
The InChIKey is MRTAXINWHCTQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2S/c1-7-6-19-12(14-7)8(2)15-10-4-3-9(13)5-11(10)16(17)18/h3-6,8,15H,1-2H3.
What are the key properties of 4-chloro-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline?
4-chloro-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline has a molecular weight of 297.77 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline is sourced from PubChem (CID 63091422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).