2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-1,3-thiazole-4-carboxylic acid

C11H7ClFN3O4S — CID 66379928

IUPAC2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CNc2cc(F)c(Cl)cc2[N+](=O)[O-])n1
InChIInChI=1S/C11H7ClFN3O4S/c12-5-1-9(16(19)20)7(2-6(5)13)14-3-10-15-8(4-21-10)11(17)18/h1-2,4,14H,3H2,(H,17,18)
InChIKeyQNYKGXOHUKUJJZ-UHFFFAOYSA-N
MW331.71 g/mol
LogP3.15
Rot. Bonds5

About 2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-1,3-thiazole-4-carboxylic acid

2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66379928) has the molecular formula C11H7ClFN3O4S and a molecular weight of 331.71 g/mol. Its IUPAC name is 2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66379928
Molecular FormulaC11H7ClFN3O4S
Molecular Weight331.71 g/mol
Exact Mass330.98
IUPAC Name2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CNc2cc(F)c(Cl)cc2[N+](=O)[O-])n1
InChIInChI=1S/C11H7ClFN3O4S/c12-5-1-9(16(19)20)7(2-6(5)13)14-3-10-15-8(4-21-10)11(17)18/h1-2,4,14H,3H2,(H,17,18)
InChIKeyQNYKGXOHUKUJJZ-UHFFFAOYSA-N
XLogP3.15
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.71
LogP ≤ 53.15
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

2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379139
3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid
CID 66077361
5-chloro-4-fluoro-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 114089254
1-N-(4-chloro-5-fluoro-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 113282802
2-[(4-carbamoyl-2-chloroanilino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380508
4-chloro-5-fluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 106373673
[1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexyl]methanol
CID 103967307
4-[(5-chloro-4-fluoro-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 106382088
1-[(5-chloro-4-fluoro-2-nitroanilino)methyl]cyclopropane-1-carboxylic acid
CID 114089190
1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
CID 66077805
4-chloro-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 66078961
N'-(4-chloro-5-fluoro-2-nitrophenyl)butane-1,4-diamine
CID 66079116

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-1,3-thiazole-4-carboxylic acid (CID 66379928) is 2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(CNc2cc(F)c(Cl)cc2[N+](=O)[O-])n1.
What is the InChIKey of 2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is QNYKGXOHUKUJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClFN3O4S/c12-5-1-9(16(19)20)7(2-6(5)13)14-3-10-15-8(4-21-10)11(17)18/h1-2,4,14H,3H2,(H,17,18).
What are the key properties of 2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 331.71 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66379928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).