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

C12H11BrClN3O3S — CID 79760664

IUPAC5-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine
SMILESCCNc1ncc(COc2c(Br)cc(Cl)cc2[N+](=O)[O-])s1
InChIInChI=1S/C12H11BrClN3O3S/c1-2-15-12-16-5-8(21-12)6-20-11-9(13)3-7(14)4-10(11)17(18)19/h3-5H,2,6H2,1H3,(H,15,16)
InChIKeyQGFMQOYIHXADLH-UHFFFAOYSA-N
MW392.66 g/mol
LogP4.48
Rot. Bonds6

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

5-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine (PubChem CID 79760664) has the molecular formula C12H11BrClN3O3S and a molecular weight of 392.66 g/mol. Its IUPAC name is 5-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine
PubChem CID79760664
Molecular FormulaC12H11BrClN3O3S
Molecular Weight392.66 g/mol
Exact Mass390.94
IUPAC Name5-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine
SMILESCCNc1ncc(COc2c(Br)cc(Cl)cc2[N+](=O)[O-])s1
InChIInChI=1S/C12H11BrClN3O3S/c1-2-15-12-16-5-8(21-12)6-20-11-9(13)3-7(14)4-10(11)17(18)19/h3-5H,2,6H2,1H3,(H,15,16)
InChIKeyQGFMQOYIHXADLH-UHFFFAOYSA-N
XLogP4.48
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.66
LogP ≤ 54.48
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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Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine?
The IUPAC name of 5-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine (CID 79760664) is 5-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine is CCNc1ncc(COc2c(Br)cc(Cl)cc2[N+](=O)[O-])s1.
What is the InChIKey of 5-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine?
The InChIKey is QGFMQOYIHXADLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN3O3S/c1-2-15-12-16-5-8(21-12)6-20-11-9(13)3-7(14)4-10(11)17(18)19/h3-5H,2,6H2,1H3,(H,15,16).
What are the key properties of 5-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine?
5-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine has a molecular weight of 392.66 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine is sourced from PubChem (CID 79760664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).