4-(2-bromo-4-methylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide

C18H16BrN3O4S — CID 19202309

IUPAC4-(2-bromo-4-methylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide
SMILESCc1ccc(OCCCC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c(Br)c1
InChIInChI=1S/C18H16BrN3O4S/c1-11-4-7-15(13(19)9-11)26-8-2-3-17(23)21-18-20-14-6-5-12(22(24)25)10-16(14)27-18/h4-7,9-10H,2-3,8H2,1H3,(H,20,21,23)
InChIKeyQHAUFZNBBIWZBE-UHFFFAOYSA-N
MW450.31 g/mol
LogP5.07
Rot. Bonds7

About 4-(2-bromo-4-methylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide

4-(2-bromo-4-methylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide (PubChem CID 19202309) has the molecular formula C18H16BrN3O4S and a molecular weight of 450.31 g/mol. Its IUPAC name is 4-(2-bromo-4-methylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(2-bromo-4-methylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide
PubChem CID19202309
Molecular FormulaC18H16BrN3O4S
Molecular Weight450.31 g/mol
Exact Mass449.00
IUPAC Name4-(2-bromo-4-methylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide
SMILESCc1ccc(OCCCC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c(Br)c1
InChIInChI=1S/C18H16BrN3O4S/c1-11-4-7-15(13(19)9-11)26-8-2-3-17(23)21-18-20-14-6-5-12(22(24)25)10-16(14)27-18/h4-7,9-10H,2-3,8H2,1H3,(H,20,21,23)
InChIKeyQHAUFZNBBIWZBE-UHFFFAOYSA-N
XLogP5.07
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.31
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

5-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 107908064
4-[4-(2-methylbutan-2-yl)phenoxy]-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide
CID 2072077
4-(4-bromophenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 7919920
4-(2-bromo-4-ethylphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 19202280
4-(2-bromo-4-methylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide
CID 19202501
2-(2,4-dichlorophenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 4126350
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 694783
(E)-3-(2-butoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 19202304
4-(4-acetylphenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 2547257
N-(5-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 16850497
N-(6-nitro-1,3-benzothiazol-2-yl)-2-pyrimidin-2-yloxyacetamide
CID 121086709

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-methylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of 4-(2-bromo-4-methylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide (CID 19202309) is 4-(2-bromo-4-methylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for 4-(2-bromo-4-methylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for 4-(2-bromo-4-methylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide is Cc1ccc(OCCCC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-methylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is QHAUFZNBBIWZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O4S/c1-11-4-7-15(13(19)9-11)26-8-2-3-17(23)21-18-20-14-6-5-12(22(24)25)10-16(14)27-18/h4-7,9-10H,2-3,8H2,1H3,(H,20,21,23).
What are the key properties of 4-(2-bromo-4-methylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide?
4-(2-bromo-4-methylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 450.31 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-methylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 19202309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).