3-methyl-1-(4-nitro-1,3-benzothiazol-5-yl)butan-2-one

C12H12N2O3S — CID 63198946

IUPAC3-methyl-1-(4-nitro-1,3-benzothiazol-5-yl)butan-2-one
SMILESCC(C)C(=O)Cc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O3S/c1-7(2)9(15)5-8-3-4-10-11(13-6-18-10)12(8)14(16)17/h3-4,6-7H,5H2,1-2H3
InChIKeyRWHRYQKIQGBMOX-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.97
Rot. Bonds4

About 3-methyl-1-(4-nitro-1,3-benzothiazol-5-yl)butan-2-one

3-methyl-1-(4-nitro-1,3-benzothiazol-5-yl)butan-2-one (PubChem CID 63198946) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 3-methyl-1-(4-nitro-1,3-benzothiazol-5-yl)butan-2-one.

Molecular Properties

Compound Name3-methyl-1-(4-nitro-1,3-benzothiazol-5-yl)butan-2-one
PubChem CID63198946
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name3-methyl-1-(4-nitro-1,3-benzothiazol-5-yl)butan-2-one
SMILESCC(C)C(=O)Cc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O3S/c1-7(2)9(15)5-8-3-4-10-11(13-6-18-10)12(8)14(16)17/h3-4,6-7H,5H2,1-2H3
InChIKeyRWHRYQKIQGBMOX-UHFFFAOYSA-N
XLogP2.97
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-nitro-1,3-benzothiazol-5-yl)propanoic acid
CID 104571121
2-(4-nitro-1,3-benzothiazol-5-yl)acetonitrile
CID 63203402
5-(3-chlorobutan-2-yl)-4-nitro-1,3-benzothiazole
CID 63202619
2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propan-1-ol
CID 113373853
2-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propan-1-ol
CID 66105966
methyl 2-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoate
CID 66115362
N-ethyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide
CID 61480152
3-(4-nitro-1,3-benzothiazol-5-yl)-N-propylbutan-2-amine
CID 63199802
2-methyl-1-[(4-nitro-1,3-benzothiazol-5-yl)amino]propan-2-ol
CID 65109145
3-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]butanoic acid
CID 64701754
4-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol
CID 106350467
3-methyl-4-[(4-nitro-1,3-benzothiazol-5-yl)amino]butan-1-ol
CID 66107727

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-nitro-1,3-benzothiazol-5-yl)butan-2-one?
The IUPAC name of 3-methyl-1-(4-nitro-1,3-benzothiazol-5-yl)butan-2-one (CID 63198946) is 3-methyl-1-(4-nitro-1,3-benzothiazol-5-yl)butan-2-one.
What is the SMILES notation for 3-methyl-1-(4-nitro-1,3-benzothiazol-5-yl)butan-2-one?
The canonical SMILES for 3-methyl-1-(4-nitro-1,3-benzothiazol-5-yl)butan-2-one is CC(C)C(=O)Cc1ccc2scnc2c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-1-(4-nitro-1,3-benzothiazol-5-yl)butan-2-one?
The InChIKey is RWHRYQKIQGBMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-7(2)9(15)5-8-3-4-10-11(13-6-18-10)12(8)14(16)17/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 3-methyl-1-(4-nitro-1,3-benzothiazol-5-yl)butan-2-one?
3-methyl-1-(4-nitro-1,3-benzothiazol-5-yl)butan-2-one has a molecular weight of 264.31 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-nitro-1,3-benzothiazol-5-yl)butan-2-one is sourced from PubChem (CID 63198946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).