4-iodo-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline

C10H8IN3O2S — CID 49430808

IUPAC4-iodo-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(I)ccc1NCc1cscn1
InChIInChI=1S/C10H8IN3O2S/c11-7-1-2-9(10(3-7)14(15)16)12-4-8-5-17-6-13-8/h1-3,5-6,12H,4H2
InChIKeyTUKDGZBONZQFNY-UHFFFAOYSA-N
MW361.16 g/mol
LogP3.27
Rot. Bonds4

About 4-iodo-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline

4-iodo-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline (PubChem CID 49430808) has the molecular formula C10H8IN3O2S and a molecular weight of 361.16 g/mol. Its IUPAC name is 4-iodo-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline.

Molecular Properties

Compound Name4-iodo-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
PubChem CID49430808
Molecular FormulaC10H8IN3O2S
Molecular Weight361.16 g/mol
Exact Mass360.94
IUPAC Name4-iodo-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(I)ccc1NCc1cscn1
InChIInChI=1S/C10H8IN3O2S/c11-7-1-2-9(10(3-7)14(15)16)12-4-8-5-17-6-13-8/h1-3,5-6,12H,4H2
InChIKeyTUKDGZBONZQFNY-UHFFFAOYSA-N
XLogP3.27
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.16
LogP ≤ 53.27
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

2,4-dinitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 49430909
5-chloro-4-fluoro-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 114089254
2-chloro-4-iodo-N-(1,3-thiazol-4-ylmethyl)aniline
CID 61169264
5-fluoro-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 55261426
3-bromo-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 82864131
5-nitro-2-(1,3-thiazol-4-ylmethylamino)benzonitrile
CID 55149859
4-methyl-2-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline
CID 63830455
5-chloro-2-methyl-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 113334569
N-[(4-fluorophenyl)methyl]-4-iodo-2-nitroaniline
CID 66063890
4-iodo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitroaniline
CID 66066460
N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-iodo-2-nitroaniline
CID 133386107
5-chloro-2-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 62186371

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline?
The IUPAC name of 4-iodo-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline (CID 49430808) is 4-iodo-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline.
What is the SMILES notation for 4-iodo-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline?
The canonical SMILES for 4-iodo-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline is O=[N+]([O-])c1cc(I)ccc1NCc1cscn1.
What is the InChIKey of 4-iodo-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline?
The InChIKey is TUKDGZBONZQFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8IN3O2S/c11-7-1-2-9(10(3-7)14(15)16)12-4-8-5-17-6-13-8/h1-3,5-6,12H,4H2.
What are the key properties of 4-iodo-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline?
4-iodo-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline has a molecular weight of 361.16 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline is sourced from PubChem (CID 49430808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).