[4-bromo-6-(4-nitrophenoxy)-1,3-benzothiazol-2-yl]carbamic acid

C14H8BrN3O5S — CID 87824563

IUPAC[4-bromo-6-(4-nitrophenoxy)-1,3-benzothiazol-2-yl]carbamic acid
SMILESO=C(O)Nc1nc2c(Br)cc(Oc3ccc([N+](=O)[O-])cc3)cc2s1
InChIInChI=1S/C14H8BrN3O5S/c15-10-5-9(23-8-3-1-7(2-4-8)18(21)22)6-11-12(10)16-13(24-11)17-14(19)20/h1-6H,(H,16,17)(H,19,20)
InChIKeyIRIKUYXHYNBCGW-UHFFFAOYSA-N
MW410.21 g/mol
LogP4.85
Rot. Bonds4

About [4-bromo-6-(4-nitrophenoxy)-1,3-benzothiazol-2-yl]carbamic acid

[4-bromo-6-(4-nitrophenoxy)-1,3-benzothiazol-2-yl]carbamic acid (PubChem CID 87824563) has the molecular formula C14H8BrN3O5S and a molecular weight of 410.21 g/mol. Its IUPAC name is [4-bromo-6-(4-nitrophenoxy)-1,3-benzothiazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-bromo-6-(4-nitrophenoxy)-1,3-benzothiazol-2-yl]carbamic acid
PubChem CID87824563
Molecular FormulaC14H8BrN3O5S
Molecular Weight410.21 g/mol
Exact Mass408.94
IUPAC Name[4-bromo-6-(4-nitrophenoxy)-1,3-benzothiazol-2-yl]carbamic acid
SMILESO=C(O)Nc1nc2c(Br)cc(Oc3ccc([N+](=O)[O-])cc3)cc2s1
InChIInChI=1S/C14H8BrN3O5S/c15-10-5-9(23-8-3-1-7(2-4-8)18(21)22)6-11-12(10)16-13(24-11)17-14(19)20/h1-6H,(H,16,17)(H,19,20)
InChIKeyIRIKUYXHYNBCGW-UHFFFAOYSA-N
XLogP4.85
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.21
LogP ≤ 54.85
H-Bond Donors ≤ 52
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'}

Analyze [4-bromo-6-(4-nitrophenoxy)-1,3-benzothiazol-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-bromo-6-(4-nitrophenoxy)-1,3-benzothiazol-2-yl]carbamic acid?
The IUPAC name of [4-bromo-6-(4-nitrophenoxy)-1,3-benzothiazol-2-yl]carbamic acid (CID 87824563) is [4-bromo-6-(4-nitrophenoxy)-1,3-benzothiazol-2-yl]carbamic acid.
What is the SMILES notation for [4-bromo-6-(4-nitrophenoxy)-1,3-benzothiazol-2-yl]carbamic acid?
The canonical SMILES for [4-bromo-6-(4-nitrophenoxy)-1,3-benzothiazol-2-yl]carbamic acid is O=C(O)Nc1nc2c(Br)cc(Oc3ccc([N+](=O)[O-])cc3)cc2s1.
What is the InChIKey of [4-bromo-6-(4-nitrophenoxy)-1,3-benzothiazol-2-yl]carbamic acid?
The InChIKey is IRIKUYXHYNBCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrN3O5S/c15-10-5-9(23-8-3-1-7(2-4-8)18(21)22)6-11-12(10)16-13(24-11)17-14(19)20/h1-6H,(H,16,17)(H,19,20).
What are the key properties of [4-bromo-6-(4-nitrophenoxy)-1,3-benzothiazol-2-yl]carbamic acid?
[4-bromo-6-(4-nitrophenoxy)-1,3-benzothiazol-2-yl]carbamic acid has a molecular weight of 410.21 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-6-(4-nitrophenoxy)-1,3-benzothiazol-2-yl]carbamic acid is sourced from PubChem (CID 87824563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).