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

C10H7BrIN3O2S — CID 112755380

IUPAC4-bromo-N-[(5-iodo-1,3-thiazol-2-yl)methyl]-3-nitroaniline
SMILESO=[N+]([O-])c1cc(NCc2ncc(I)s2)ccc1Br
InChIInChI=1S/C10H7BrIN3O2S/c11-7-2-1-6(3-8(7)15(16)17)13-5-10-14-4-9(12)18-10/h1-4,13H,5H2
InChIKeyFGKIGIOFZPKSMU-UHFFFAOYSA-N
MW440.06 g/mol
LogP4.03
Rot. Bonds4

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

4-bromo-N-[(5-iodo-1,3-thiazol-2-yl)methyl]-3-nitroaniline (PubChem CID 112755380) has the molecular formula C10H7BrIN3O2S and a molecular weight of 440.06 g/mol. Its IUPAC name is 4-bromo-N-[(5-iodo-1,3-thiazol-2-yl)methyl]-3-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-[(5-iodo-1,3-thiazol-2-yl)methyl]-3-nitroaniline
PubChem CID112755380
Molecular FormulaC10H7BrIN3O2S
Molecular Weight440.06 g/mol
Exact Mass438.85
IUPAC Name4-bromo-N-[(5-iodo-1,3-thiazol-2-yl)methyl]-3-nitroaniline
SMILESO=[N+]([O-])c1cc(NCc2ncc(I)s2)ccc1Br
InChIInChI=1S/C10H7BrIN3O2S/c11-7-2-1-6(3-8(7)15(16)17)13-5-10-14-4-9(12)18-10/h1-4,13H,5H2
InChIKeyFGKIGIOFZPKSMU-UHFFFAOYSA-N
XLogP4.03
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.06
LogP ≤ 54.03
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-bromo-N-[(5-bromo-2-pyridinyl)methyl]-3-nitroaniline
CID 79767441
4-fluoro-N-[(5-iodo-1,3-thiazol-2-yl)methyl]-2-nitroaniline
CID 112755297
4-bromo-N-[(4-chlorophenyl)methyl]-3-nitroaniline
CID 79767302
4-bromo-N-[(4-ethylphenyl)methyl]-3-nitroaniline
CID 79768069
N-[(5-iodo-1,3-thiazol-2-yl)methyl]aniline
CID 130541161
4-tert-butyl-N-[(5-iodo-1,3-thiazol-2-yl)methyl]aniline
CID 112755253
4-bromo-N-[(2-fluorophenyl)methyl]-3-nitroaniline
CID 79768219
4-bromo-N-(furan-3-ylmethyl)-3-nitroaniline
CID 79768212
4-bromo-3-nitro-N-prop-2-ynylaniline
CID 79767607
4-bromo-N-[(3-chlorophenyl)methyl]-3-nitroaniline
CID 79768308
3-(4-bromo-3-nitroanilino)-2,2-dimethylpropan-1-ol
CID 81410959
3-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 82863669

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5-iodo-1,3-thiazol-2-yl)methyl]-3-nitroaniline?
The IUPAC name of 4-bromo-N-[(5-iodo-1,3-thiazol-2-yl)methyl]-3-nitroaniline (CID 112755380) is 4-bromo-N-[(5-iodo-1,3-thiazol-2-yl)methyl]-3-nitroaniline.
What is the SMILES notation for 4-bromo-N-[(5-iodo-1,3-thiazol-2-yl)methyl]-3-nitroaniline?
The canonical SMILES for 4-bromo-N-[(5-iodo-1,3-thiazol-2-yl)methyl]-3-nitroaniline is O=[N+]([O-])c1cc(NCc2ncc(I)s2)ccc1Br.
What is the InChIKey of 4-bromo-N-[(5-iodo-1,3-thiazol-2-yl)methyl]-3-nitroaniline?
The InChIKey is FGKIGIOFZPKSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrIN3O2S/c11-7-2-1-6(3-8(7)15(16)17)13-5-10-14-4-9(12)18-10/h1-4,13H,5H2.
What are the key properties of 4-bromo-N-[(5-iodo-1,3-thiazol-2-yl)methyl]-3-nitroaniline?
4-bromo-N-[(5-iodo-1,3-thiazol-2-yl)methyl]-3-nitroaniline has a molecular weight of 440.06 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(5-iodo-1,3-thiazol-2-yl)methyl]-3-nitroaniline is sourced from PubChem (CID 112755380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).