2-(4-chloro-3,5-dimethylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide

C18H16ClN3O4S — CID 2968089

IUPAC2-(4-chloro-3,5-dimethylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
SMILESCc1cc(OC(C)C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc(C)c1Cl
InChIInChI=1S/C18H16ClN3O4S/c1-9-6-13(7-10(2)16(9)19)26-11(3)17(23)21-18-20-14-5-4-12(22(24)25)8-15(14)27-18/h4-8,11H,1-3H3,(H,20,21,23)
InChIKeyLLYNUQFLGROQCV-UHFFFAOYSA-N
MW405.86 g/mol
LogP4.88
Rot. Bonds5

About 2-(4-chloro-3,5-dimethylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide

2-(4-chloro-3,5-dimethylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide (PubChem CID 2968089) has the molecular formula C18H16ClN3O4S and a molecular weight of 405.86 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
PubChem CID2968089
Molecular FormulaC18H16ClN3O4S
Molecular Weight405.86 g/mol
Exact Mass405.06
IUPAC Name2-(4-chloro-3,5-dimethylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
SMILESCc1cc(OC(C)C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc(C)c1Cl
InChIInChI=1S/C18H16ClN3O4S/c1-9-6-13(7-10(2)16(9)19)26-11(3)17(23)21-18-20-14-5-4-12(22(24)25)8-15(14)27-18/h4-8,11H,1-3H3,(H,20,21,23)
InChIKeyLLYNUQFLGROQCV-UHFFFAOYSA-N
XLogP4.88
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 54.88
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

2-(4-methyl-2-oxochromen-7-yl)oxy-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
CID 19191782
2-(4-chloro-3,5-dimethylphenoxy)-N-(6-propoxy-1,3-benzothiazol-2-yl)propanamide
CID 19213791
2-(2-chloro-4-nitrophenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 19591228
2-(3,5-dimethylphenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 18853986
(2S)-2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 940073
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)propanamide
CID 18837926
N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 2433919
2-(4-chloro-3,5-dimethylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 19220108
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenoxy)propanamide
CID 18853997
(2S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)propanamide
CID 7919906
2-(3-chlorophenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 2932306
[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 1144073

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide (CID 2968089) is 2-(4-chloro-3,5-dimethylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide is Cc1cc(OC(C)C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3,5-dimethylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is LLYNUQFLGROQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4S/c1-9-6-13(7-10(2)16(9)19)26-11(3)17(23)21-18-20-14-5-4-12(22(24)25)8-15(14)27-18/h4-8,11H,1-3H3,(H,20,21,23).
What are the key properties of 2-(4-chloro-3,5-dimethylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide?
2-(4-chloro-3,5-dimethylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 405.86 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 2968089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).