2-[(3-fluoro-4-nitrophenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid

C11H6FN3O5S — CID 116697344

IUPAC2-[(3-fluoro-4-nitrophenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(C(=O)Nc2ccc([N+](=O)[O-])c(F)c2)n1
InChIInChI=1S/C11H6FN3O5S/c12-6-3-5(1-2-8(6)15(19)20)13-9(16)10-14-7(4-21-10)11(17)18/h1-4H,(H,13,16)(H,17,18)
InChIKeyJJRFPJDUEJDZCA-UHFFFAOYSA-N
MW311.25 g/mol
LogP2.14
Rot. Bonds4

About 2-[(3-fluoro-4-nitrophenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid

2-[(3-fluoro-4-nitrophenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 116697344) has the molecular formula C11H6FN3O5S and a molecular weight of 311.25 g/mol. Its IUPAC name is 2-[(3-fluoro-4-nitrophenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3-fluoro-4-nitrophenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
PubChem CID116697344
Molecular FormulaC11H6FN3O5S
Molecular Weight311.25 g/mol
Exact Mass311.00
IUPAC Name2-[(3-fluoro-4-nitrophenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(C(=O)Nc2ccc([N+](=O)[O-])c(F)c2)n1
InChIInChI=1S/C11H6FN3O5S/c12-6-3-5(1-2-8(6)15(19)20)13-9(16)10-14-7(4-21-10)11(17)18/h1-4H,(H,13,16)(H,17,18)
InChIKeyJJRFPJDUEJDZCA-UHFFFAOYSA-N
XLogP2.14
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 52.14
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

N-(3-fluoro-4-nitrophenyl)pyrazine-2-carboxamide
CID 110461743
2-[(2-methyl-3-nitrophenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 107811028
5-chloro-N-(3-fluoro-4-nitrophenyl)pyrazine-2-carboxamide
CID 107372132
2-bromo-N-(3-fluoro-4-nitrophenyl)pyridine-4-carboxamide
CID 103852327
2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 116696589
2-[(4-tert-butylphenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696532
2-[(3-chloro-5-fluorophenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 107370113
2-(quinolin-6-ylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 116697056
2-chloro-N-(3-fluoro-4-nitrophenyl)furan-3-carboxamide
CID 106687096
5-chloro-N-(4-fluoro-3-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80625004
2,4-dibromo-N-(3-fluoro-4-nitrophenyl)benzamide
CID 103886725
N-(3,4-dichlorophenyl)-3-fluoro-4-nitrobenzamide
CID 62680379

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-nitrophenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(3-fluoro-4-nitrophenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid (CID 116697344) is 2-[(3-fluoro-4-nitrophenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(3-fluoro-4-nitrophenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(3-fluoro-4-nitrophenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(C(=O)Nc2ccc([N+](=O)[O-])c(F)c2)n1.
What is the InChIKey of 2-[(3-fluoro-4-nitrophenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is JJRFPJDUEJDZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6FN3O5S/c12-6-3-5(1-2-8(6)15(19)20)13-9(16)10-14-7(4-21-10)11(17)18/h1-4H,(H,13,16)(H,17,18).
What are the key properties of 2-[(3-fluoro-4-nitrophenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid?
2-[(3-fluoro-4-nitrophenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 311.25 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-nitrophenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 116697344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).