3-[3-(2-chlorophenoxy)propyl]-1,1-dioxo-1,3-benzothiazol-2-one

C16H14ClNO4S — CID 18884390

IUPAC3-[3-(2-chlorophenoxy)propyl]-1,1-dioxo-1,3-benzothiazol-2-one
SMILESO=C1N(CCCOc2ccccc2Cl)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H14ClNO4S/c17-12-6-1-3-8-14(12)22-11-5-10-18-13-7-2-4-9-15(13)23(20,21)16(18)19/h1-4,6-9H,5,10-11H2
InChIKeyXCZJIXFAXDEOBS-UHFFFAOYSA-N
MW351.81 g/mol
LogP3.52
Rot. Bonds5

About 3-[3-(2-chlorophenoxy)propyl]-1,1-dioxo-1,3-benzothiazol-2-one

3-[3-(2-chlorophenoxy)propyl]-1,1-dioxo-1,3-benzothiazol-2-one (PubChem CID 18884390) has the molecular formula C16H14ClNO4S and a molecular weight of 351.81 g/mol. Its IUPAC name is 3-[3-(2-chlorophenoxy)propyl]-1,1-dioxo-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[3-(2-chlorophenoxy)propyl]-1,1-dioxo-1,3-benzothiazol-2-one
PubChem CID18884390
Molecular FormulaC16H14ClNO4S
Molecular Weight351.81 g/mol
Exact Mass351.03
IUPAC Name3-[3-(2-chlorophenoxy)propyl]-1,1-dioxo-1,3-benzothiazol-2-one
SMILESO=C1N(CCCOc2ccccc2Cl)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H14ClNO4S/c17-12-6-1-3-8-14(12)22-11-5-10-18-13-7-2-4-9-15(13)23(20,21)16(18)19/h1-4,6-9H,5,10-11H2
InChIKeyXCZJIXFAXDEOBS-UHFFFAOYSA-N
XLogP3.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,1-dioxo-1,3-benzothiazol-2-one
CID 18884389
3-(2-naphthalen-2-yloxyethyl)-1,1-dioxo-1,3-benzothiazol-2-one
CID 18884383
1-[3-(2-chlorophenoxy)propyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 4288875
5-[3-(2-chlorophenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243531
1-[3-(2-chlorophenoxy)propyl]piperidine
CID 2058914
1-chloro-2-(4-methoxybutoxy)benzene
CID 59339544
1-[2-(2-chlorophenoxy)ethyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 4573481
3-[3-(2-chlorophenoxy)propyl]-1,3-benzothiazol-2-one
CID 3898051
1-[2-(2,3-dichlorophenoxy)ethyl]indole-2,3-dione
CID 18802238
2-[3-(2-chlorophenoxy)propyl]tetrazole
CID 91366499
1-[5-(2-chlorophenoxy)pentyl]pyrrolidine
CID 2059007
1-[3-(2-bromophenoxy)propyl]pyrrole-2,5-dione
CID 94719132

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chlorophenoxy)propyl]-1,1-dioxo-1,3-benzothiazol-2-one?
The IUPAC name of 3-[3-(2-chlorophenoxy)propyl]-1,1-dioxo-1,3-benzothiazol-2-one (CID 18884390) is 3-[3-(2-chlorophenoxy)propyl]-1,1-dioxo-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[3-(2-chlorophenoxy)propyl]-1,1-dioxo-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[3-(2-chlorophenoxy)propyl]-1,1-dioxo-1,3-benzothiazol-2-one is O=C1N(CCCOc2ccccc2Cl)c2ccccc2S1(=O)=O.
What is the InChIKey of 3-[3-(2-chlorophenoxy)propyl]-1,1-dioxo-1,3-benzothiazol-2-one?
The InChIKey is XCZJIXFAXDEOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO4S/c17-12-6-1-3-8-14(12)22-11-5-10-18-13-7-2-4-9-15(13)23(20,21)16(18)19/h1-4,6-9H,5,10-11H2.
What are the key properties of 3-[3-(2-chlorophenoxy)propyl]-1,1-dioxo-1,3-benzothiazol-2-one?
3-[3-(2-chlorophenoxy)propyl]-1,1-dioxo-1,3-benzothiazol-2-one has a molecular weight of 351.81 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chlorophenoxy)propyl]-1,1-dioxo-1,3-benzothiazol-2-one is sourced from PubChem (CID 18884390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).