4-fluoro-N-[(5-iodo-1,3-thiazol-2-yl)methyl]-2-nitroaniline

C10H7FIN3O2S — CID 112755297

IUPAC4-fluoro-N-[(5-iodo-1,3-thiazol-2-yl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1cc(F)ccc1NCc1ncc(I)s1
InChIInChI=1S/C10H7FIN3O2S/c11-6-1-2-7(8(3-6)15(16)17)13-5-10-14-4-9(12)18-10/h1-4,13H,5H2
InChIKeyCGMDSCONBMDBCM-UHFFFAOYSA-N
MW379.15 g/mol
LogP3.41
Rot. Bonds4

About 4-fluoro-N-[(5-iodo-1,3-thiazol-2-yl)methyl]-2-nitroaniline

4-fluoro-N-[(5-iodo-1,3-thiazol-2-yl)methyl]-2-nitroaniline (PubChem CID 112755297) has the molecular formula C10H7FIN3O2S and a molecular weight of 379.15 g/mol. Its IUPAC name is 4-fluoro-N-[(5-iodo-1,3-thiazol-2-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-fluoro-N-[(5-iodo-1,3-thiazol-2-yl)methyl]-2-nitroaniline
PubChem CID112755297
Molecular FormulaC10H7FIN3O2S
Molecular Weight379.15 g/mol
Exact Mass378.93
IUPAC Name4-fluoro-N-[(5-iodo-1,3-thiazol-2-yl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1cc(F)ccc1NCc1ncc(I)s1
InChIInChI=1S/C10H7FIN3O2S/c11-6-1-2-7(8(3-6)15(16)17)13-5-10-14-4-9(12)18-10/h1-4,13H,5H2
InChIKeyCGMDSCONBMDBCM-UHFFFAOYSA-N
XLogP3.41
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.15
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-fluoro-2-nitro-N-(1,3-thiazol-5-ylmethyl)aniline
CID 62760174
4-bromo-N-[(5-iodo-1,3-thiazol-2-yl)methyl]-3-nitroaniline
CID 112755380
N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-2-nitroaniline
CID 60966044
4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 34014238
4-fluoro-N-[(5-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 43685252
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 107124014
4-fluoro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitroaniline
CID 115613228
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 133326051
4-fluoro-N-[(2-fluorophenyl)methyl]-2-nitroaniline
CID 43218044
N-[(4-chlorophenyl)methyl]-4-fluoro-2-nitroaniline
CID 14952976
N-[(4-fluorophenyl)methyl]-4-iodo-2-nitroaniline
CID 66063890
2,6-difluoro-4-[(4-fluoro-2-nitroanilino)methyl]phenol
CID 79882230

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(5-iodo-1,3-thiazol-2-yl)methyl]-2-nitroaniline?
The IUPAC name of 4-fluoro-N-[(5-iodo-1,3-thiazol-2-yl)methyl]-2-nitroaniline (CID 112755297) is 4-fluoro-N-[(5-iodo-1,3-thiazol-2-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-fluoro-N-[(5-iodo-1,3-thiazol-2-yl)methyl]-2-nitroaniline?
The canonical SMILES for 4-fluoro-N-[(5-iodo-1,3-thiazol-2-yl)methyl]-2-nitroaniline is O=[N+]([O-])c1cc(F)ccc1NCc1ncc(I)s1.
What is the InChIKey of 4-fluoro-N-[(5-iodo-1,3-thiazol-2-yl)methyl]-2-nitroaniline?
The InChIKey is CGMDSCONBMDBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FIN3O2S/c11-6-1-2-7(8(3-6)15(16)17)13-5-10-14-4-9(12)18-10/h1-4,13H,5H2.
What are the key properties of 4-fluoro-N-[(5-iodo-1,3-thiazol-2-yl)methyl]-2-nitroaniline?
4-fluoro-N-[(5-iodo-1,3-thiazol-2-yl)methyl]-2-nitroaniline has a molecular weight of 379.15 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(5-iodo-1,3-thiazol-2-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 112755297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).