2-[4-(3-methylphenoxy)butyl]-1,1-dioxo-1,2-benzothiazol-3-one

C18H19NO4S — CID 25018867

IUPAC2-[4-(3-methylphenoxy)butyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1cccc(OCCCCN2C(=O)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C18H19NO4S/c1-14-7-6-8-15(13-14)23-12-5-4-11-19-18(20)16-9-2-3-10-17(16)24(19,21)22/h2-3,6-10,13H,4-5,11-12H2,1H3
InChIKeyFHUDXVSJUKKFDN-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.00
Rot. Bonds6

About 2-[4-(3-methylphenoxy)butyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[4-(3-methylphenoxy)butyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 25018867) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-[4-(3-methylphenoxy)butyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[4-(3-methylphenoxy)butyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID25018867
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name2-[4-(3-methylphenoxy)butyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1cccc(OCCCCN2C(=O)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C18H19NO4S/c1-14-7-6-8-15(13-14)23-12-5-4-11-19-18(20)16-9-2-3-10-17(16)24(19,21)22/h2-3,6-10,13H,4-5,11-12H2,1H3
InChIKeyFHUDXVSJUKKFDN-UHFFFAOYSA-N
XLogP3.00
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-(3-methylphenoxy)butyl]-1,1-dioxo-1,2-benzothiazol-3-one with MolForge

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

Launch Full Analysis

Related Compounds

N-methylmethanamine;2-[4-(3-methylphenoxy)butyl]isoindole-1,3-dione
CID 19830935
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
2-(5-iodopentyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 147429687
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
N-[2-(3-methylphenoxy)ethyl]-2-(1,1,4-trioxo-2H-1λ6,2,3-benzothiadiazin-3-yl)acetamide
CID 75401858
ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 691185
1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
CID 18802299
1,1-dioxo-2-(2-trimethylsilylethyl)-1,2-benzothiazol-3-one
CID 54112946
1-[6-(3-methylphenoxy)hexyl]pyrrolidine
CID 2057335
2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione
CID 90319094
N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 132943382
(2R)-2-[(3-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide
CID 100555646

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylphenoxy)butyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[4-(3-methylphenoxy)butyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 25018867) is 2-[4-(3-methylphenoxy)butyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[4-(3-methylphenoxy)butyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[4-(3-methylphenoxy)butyl]-1,1-dioxo-1,2-benzothiazol-3-one is Cc1cccc(OCCCCN2C(=O)c3ccccc3S2(=O)=O)c1.
What is the InChIKey of 2-[4-(3-methylphenoxy)butyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is FHUDXVSJUKKFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-14-7-6-8-15(13-14)23-12-5-4-11-19-18(20)16-9-2-3-10-17(16)24(19,21)22/h2-3,6-10,13H,4-5,11-12H2,1H3.
What are the key properties of 2-[4-(3-methylphenoxy)butyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[4-(3-methylphenoxy)butyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 345.42 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylphenoxy)butyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 25018867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).