2-[1-(4-chloro-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid

C12H10ClN3O4S — CID 66374507

IUPAC2-[1-(4-chloro-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(Nc1ccc(Cl)cc1[N+](=O)[O-])c1nc(C(=O)O)cs1
InChIInChI=1S/C12H10ClN3O4S/c1-6(11-15-9(5-21-11)12(17)18)14-8-3-2-7(13)4-10(8)16(19)20/h2-6,14H,1H3,(H,17,18)
InChIKeyBJHPVCUMZXJQDN-UHFFFAOYSA-N
MW327.75 g/mol
LogP3.58
Rot. Bonds5

About 2-[1-(4-chloro-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid

2-[1-(4-chloro-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66374507) has the molecular formula C12H10ClN3O4S and a molecular weight of 327.75 g/mol. Its IUPAC name is 2-[1-(4-chloro-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(4-chloro-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66374507
Molecular FormulaC12H10ClN3O4S
Molecular Weight327.75 g/mol
Exact Mass327.01
IUPAC Name2-[1-(4-chloro-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(Nc1ccc(Cl)cc1[N+](=O)[O-])c1nc(C(=O)O)cs1
InChIInChI=1S/C12H10ClN3O4S/c1-6(11-15-9(5-21-11)12(17)18)14-8-3-2-7(13)4-10(8)16(19)20/h2-6,14H,1H3,(H,17,18)
InChIKeyBJHPVCUMZXJQDN-UHFFFAOYSA-N
XLogP3.58
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.75
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-chloro-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline
CID 63091422
2-[1-(5-fluoro-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374902
2-[1-(3-methyl-4-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374706
2-(4-chloro-2-nitroanilino)propanoic acid
CID 43468856
2-[1-[(5-nitropyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372600
4-bromo-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline
CID 63091420
4-chloro-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-nitroaniline
CID 43686290
N-butan-2-yl-4-chloro-2-nitroaniline
CID 43080388
2-[1-(2-cyanoanilino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374137
2-[1-(pyridin-4-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372975
2-[1-(methylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 105442108
2-(4-chloro-2-nitroanilino)-1-piperidin-1-ylpropan-1-one
CID 115587016

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-(4-chloro-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid (CID 66374507) is 2-[1-(4-chloro-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-(4-chloro-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-(4-chloro-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid is CC(Nc1ccc(Cl)cc1[N+](=O)[O-])c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-(4-chloro-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is BJHPVCUMZXJQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O4S/c1-6(11-15-9(5-21-11)12(17)18)14-8-3-2-7(13)4-10(8)16(19)20/h2-6,14H,1H3,(H,17,18).
What are the key properties of 2-[1-(4-chloro-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-(4-chloro-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 327.75 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66374507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).