5-[(2,6-dibromo-4-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine

C12H11Br2N3O3S — CID 79761181

IUPAC5-[(2,6-dibromo-4-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine
SMILESCCNc1ncc(COc2c(Br)cc([N+](=O)[O-])cc2Br)s1
InChIInChI=1S/C12H11Br2N3O3S/c1-2-15-12-16-5-8(21-12)6-20-11-9(13)3-7(17(18)19)4-10(11)14/h3-5H,2,6H2,1H3,(H,15,16)
InChIKeyCLZDZCRIWWRROF-UHFFFAOYSA-N
MW437.11 g/mol
LogP4.59
Rot. Bonds6

About 5-[(2,6-dibromo-4-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine

5-[(2,6-dibromo-4-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine (PubChem CID 79761181) has the molecular formula C12H11Br2N3O3S and a molecular weight of 437.11 g/mol. Its IUPAC name is 5-[(2,6-dibromo-4-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[(2,6-dibromo-4-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine
PubChem CID79761181
Molecular FormulaC12H11Br2N3O3S
Molecular Weight437.11 g/mol
Exact Mass434.89
IUPAC Name5-[(2,6-dibromo-4-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine
SMILESCCNc1ncc(COc2c(Br)cc([N+](=O)[O-])cc2Br)s1
InChIInChI=1S/C12H11Br2N3O3S/c1-2-15-12-16-5-8(21-12)6-20-11-9(13)3-7(17(18)19)4-10(11)14/h3-5H,2,6H2,1H3,(H,15,16)
InChIKeyCLZDZCRIWWRROF-UHFFFAOYSA-N
XLogP4.59
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.11
LogP ≤ 54.59
H-Bond Donors ≤ 51
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

5-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine
CID 79760663
[5-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-1,3-thiazol-2-yl]hydrazine
CID 79765704
5-[(2-chloro-4-nitrophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine
CID 79761294
5-[(2,4-dibromophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine
CID 79774037
5-[(2,6-dichloro-4-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 80602257
[5-[(3-bromo-5-nitrophenoxy)methyl]-1,3-thiazol-2-yl]hydrazine
CID 103589477
3-(2,6-dibromo-4-nitrophenoxy)-N-ethylpropan-1-amine
CID 62098666
5-[(3,4-dichlorophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine
CID 79774030
5-[(4-bromo-2-fluorophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine
CID 79774025
[5-[(4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]hydrazine
CID 79764786
3-(2,6-dibromo-4-nitrophenoxy)-2-(ethylamino)-2-methylpropanamide
CID 62100197
5-[(3-chloro-4-fluorophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine
CID 79775260

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dibromo-4-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine?
The IUPAC name of 5-[(2,6-dibromo-4-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine (CID 79761181) is 5-[(2,6-dibromo-4-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[(2,6-dibromo-4-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[(2,6-dibromo-4-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine is CCNc1ncc(COc2c(Br)cc([N+](=O)[O-])cc2Br)s1.
What is the InChIKey of 5-[(2,6-dibromo-4-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine?
The InChIKey is CLZDZCRIWWRROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br2N3O3S/c1-2-15-12-16-5-8(21-12)6-20-11-9(13)3-7(17(18)19)4-10(11)14/h3-5H,2,6H2,1H3,(H,15,16).
What are the key properties of 5-[(2,6-dibromo-4-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine?
5-[(2,6-dibromo-4-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine has a molecular weight of 437.11 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dibromo-4-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine is sourced from PubChem (CID 79761181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).