5-(2-chloropentyl)-2-methyl-6-nitro-1,3-benzothiazole

C13H15ClN2O2S — CID 63202898

IUPAC5-(2-chloropentyl)-2-methyl-6-nitro-1,3-benzothiazole
SMILESCCCC(Cl)Cc1cc2nc(C)sc2cc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN2O2S/c1-3-4-10(14)5-9-6-11-13(19-8(2)15-11)7-12(9)16(17)18/h6-7,10H,3-5H2,1-2H3
InChIKeyMUDVXMMQCKYMIM-UHFFFAOYSA-N
MW298.80 g/mol
LogP4.46
Rot. Bonds5

About 5-(2-chloropentyl)-2-methyl-6-nitro-1,3-benzothiazole

5-(2-chloropentyl)-2-methyl-6-nitro-1,3-benzothiazole (PubChem CID 63202898) has the molecular formula C13H15ClN2O2S and a molecular weight of 298.80 g/mol. Its IUPAC name is 5-(2-chloropentyl)-2-methyl-6-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name5-(2-chloropentyl)-2-methyl-6-nitro-1,3-benzothiazole
PubChem CID63202898
Molecular FormulaC13H15ClN2O2S
Molecular Weight298.80 g/mol
Exact Mass298.05
IUPAC Name5-(2-chloropentyl)-2-methyl-6-nitro-1,3-benzothiazole
SMILESCCCC(Cl)Cc1cc2nc(C)sc2cc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN2O2S/c1-3-4-10(14)5-9-6-11-13(19-8(2)15-11)7-12(9)16(17)18/h6-7,10H,3-5H2,1-2H3
InChIKeyMUDVXMMQCKYMIM-UHFFFAOYSA-N
XLogP4.46
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

1-methoxy-3-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)propan-2-ol
CID 63200652
5-(2-bromo-3-methoxypropyl)-2-methyl-6-nitro-1,3-benzothiazole
CID 63205058
3-methyl-1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)butan-2-one
CID 63198819
2-N-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)hexane-1,2-diamine
CID 80698347
2-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)pentan-3-amine
CID 63550367
2-methyl-6-nitro-1,3-benzothiazole-5-carboxylic acid
CID 168943168
4-bromo-2-(2-chloropentyl)-1-nitrobenzene
CID 65342515
4-methyl-3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol
CID 106350500
2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole
CID 159179835
1-(2-chloropentyl)-4-methylsulfonyl-2-nitrobenzene
CID 63203175
2-methyl-6-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzothiazol-5-amine
CID 104762364
N-ethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide
CID 43566420

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloropentyl)-2-methyl-6-nitro-1,3-benzothiazole?
The IUPAC name of 5-(2-chloropentyl)-2-methyl-6-nitro-1,3-benzothiazole (CID 63202898) is 5-(2-chloropentyl)-2-methyl-6-nitro-1,3-benzothiazole.
What is the SMILES notation for 5-(2-chloropentyl)-2-methyl-6-nitro-1,3-benzothiazole?
The canonical SMILES for 5-(2-chloropentyl)-2-methyl-6-nitro-1,3-benzothiazole is CCCC(Cl)Cc1cc2nc(C)sc2cc1[N+](=O)[O-].
What is the InChIKey of 5-(2-chloropentyl)-2-methyl-6-nitro-1,3-benzothiazole?
The InChIKey is MUDVXMMQCKYMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S/c1-3-4-10(14)5-9-6-11-13(19-8(2)15-11)7-12(9)16(17)18/h6-7,10H,3-5H2,1-2H3.
What are the key properties of 5-(2-chloropentyl)-2-methyl-6-nitro-1,3-benzothiazole?
5-(2-chloropentyl)-2-methyl-6-nitro-1,3-benzothiazole has a molecular weight of 298.80 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloropentyl)-2-methyl-6-nitro-1,3-benzothiazole is sourced from PubChem (CID 63202898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).