1,1-dioxo-3-[(2-propan-2-yloxyphenyl)methyl]-1,3-benzothiazol-2-one

C17H17NO4S — CID 18884351

IUPAC1,1-dioxo-3-[(2-propan-2-yloxyphenyl)methyl]-1,3-benzothiazol-2-one
SMILESCC(C)Oc1ccccc1CN1C(=O)S(=O)(=O)c2ccccc21
InChIInChI=1S/C17H17NO4S/c1-12(2)22-15-9-5-3-7-13(15)11-18-14-8-4-6-10-16(14)23(20,21)17(18)19/h3-10,12H,11H2,1-2H3
InChIKeyWFQVDFBVXLXLCK-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.39
Rot. Bonds4

About 1,1-dioxo-3-[(2-propan-2-yloxyphenyl)methyl]-1,3-benzothiazol-2-one

1,1-dioxo-3-[(2-propan-2-yloxyphenyl)methyl]-1,3-benzothiazol-2-one (PubChem CID 18884351) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 1,1-dioxo-3-[(2-propan-2-yloxyphenyl)methyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name1,1-dioxo-3-[(2-propan-2-yloxyphenyl)methyl]-1,3-benzothiazol-2-one
PubChem CID18884351
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name1,1-dioxo-3-[(2-propan-2-yloxyphenyl)methyl]-1,3-benzothiazol-2-one
SMILESCC(C)Oc1ccccc1CN1C(=O)S(=O)(=O)c2ccccc21
InChIInChI=1S/C17H17NO4S/c1-12(2)22-15-9-5-3-7-13(15)11-18-14-8-4-6-10-16(14)23(20,21)17(18)19/h3-10,12H,11H2,1-2H3
InChIKeyWFQVDFBVXLXLCK-UHFFFAOYSA-N
XLogP3.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
1-(4-fluorophenyl)-5-methyl-3-[(2-propan-2-yloxyphenyl)methyl]imidazolidine-2,4-dione
CID 55884085
1-(2-nitrophenyl)-4-[(2-propan-2-yloxyphenyl)methyl]piperazine
CID 60538847
ethane;3-methyl-1,1-dioxo-1,3-benzothiazol-2-one
CID 91272415
1-(methoxymethyl)-2-propan-2-yloxybenzene
CID 154665726
3'-[(2-propan-2-yloxyphenyl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 71939550
4',7'-dichloro-1'-[(2-propan-2-yloxyphenyl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 9178207
(3R)-3-[4-[(2-propan-2-yloxyphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
CID 97085497
2-(2-propan-2-yloxyphenyl)ethanamine
CID 22379502
2-(4-methylpiperazin-1-yl)-7-[(2-propan-2-yloxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665845
3-(2-naphthalen-2-yloxyethyl)-1,1-dioxo-1,3-benzothiazol-2-one
CID 18884383
N,N-dimethyl-2-[(2-propan-2-yloxyphenyl)methylamino]propanamide
CID 43778094

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3-[(2-propan-2-yloxyphenyl)methyl]-1,3-benzothiazol-2-one?
The IUPAC name of 1,1-dioxo-3-[(2-propan-2-yloxyphenyl)methyl]-1,3-benzothiazol-2-one (CID 18884351) is 1,1-dioxo-3-[(2-propan-2-yloxyphenyl)methyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 1,1-dioxo-3-[(2-propan-2-yloxyphenyl)methyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 1,1-dioxo-3-[(2-propan-2-yloxyphenyl)methyl]-1,3-benzothiazol-2-one is CC(C)Oc1ccccc1CN1C(=O)S(=O)(=O)c2ccccc21.
What is the InChIKey of 1,1-dioxo-3-[(2-propan-2-yloxyphenyl)methyl]-1,3-benzothiazol-2-one?
The InChIKey is WFQVDFBVXLXLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-12(2)22-15-9-5-3-7-13(15)11-18-14-8-4-6-10-16(14)23(20,21)17(18)19/h3-10,12H,11H2,1-2H3.
What are the key properties of 1,1-dioxo-3-[(2-propan-2-yloxyphenyl)methyl]-1,3-benzothiazol-2-one?
1,1-dioxo-3-[(2-propan-2-yloxyphenyl)methyl]-1,3-benzothiazol-2-one has a molecular weight of 331.39 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-[(2-propan-2-yloxyphenyl)methyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 18884351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).