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

C11H7FIN3O4S — CID 66379139

IUPAC2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CNc2cc(F)c(I)cc2[N+](=O)[O-])n1
InChIInChI=1S/C11H7FIN3O4S/c12-5-1-7(9(16(19)20)2-6(5)13)14-3-10-15-8(4-21-10)11(17)18/h1-2,4,14H,3H2,(H,17,18)
InChIKeyWXEXVMDTKXFQGR-UHFFFAOYSA-N
MW423.16 g/mol
LogP3.11
Rot. Bonds5

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

2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66379139) has the molecular formula C11H7FIN3O4S and a molecular weight of 423.16 g/mol. Its IUPAC name is 2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66379139
Molecular FormulaC11H7FIN3O4S
Molecular Weight423.16 g/mol
Exact Mass422.92
IUPAC Name2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CNc2cc(F)c(I)cc2[N+](=O)[O-])n1
InChIInChI=1S/C11H7FIN3O4S/c12-5-1-7(9(16(19)20)2-6(5)13)14-3-10-15-8(4-21-10)11(17)18/h1-2,4,14H,3H2,(H,17,18)
InChIKeyWXEXVMDTKXFQGR-UHFFFAOYSA-N
XLogP3.11
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.16
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379928
N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-iodo-2-nitroaniline
CID 66101636
1-(5-fluoro-4-iodo-2-nitroanilino)-2-methylpropan-2-ol
CID 66101833
N'-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66086750
5-fluoro-4-iodo-2-nitro-N-(thiophen-3-ylmethyl)aniline
CID 66100254
N-[(2,5-difluorophenyl)methyl]-5-fluoro-4-iodo-2-nitroaniline
CID 66101826
2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butanoic acid
CID 66087131
1-N-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,2-diamine
CID 66100865
5-fluoro-4-iodo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitroaniline
CID 66099465
4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]benzonitrile
CID 66101217
4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-1H-pyrazol-5-amine
CID 79529878
5-fluoro-4-iodo-N-(4-methylpentyl)-2-nitroaniline
CID 66101220

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-1,3-thiazole-4-carboxylic acid (CID 66379139) is 2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(CNc2cc(F)c(I)cc2[N+](=O)[O-])n1.
What is the InChIKey of 2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is WXEXVMDTKXFQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FIN3O4S/c12-5-1-7(9(16(19)20)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-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 423.16 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66379139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).