3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,1-dioxo-1,3-benzothiazol-2-one

C20H23NO4S — CID 18884389

IUPAC3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,1-dioxo-1,3-benzothiazol-2-one
SMILESCc1ccc(C(C)C)c(OCCCN2C(=O)S(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C20H23NO4S/c1-14(2)16-10-9-15(3)13-18(16)25-12-6-11-21-17-7-4-5-8-19(17)26(23,24)20(21)22/h4-5,7-10,13-14H,6,11-12H2,1-3H3
InChIKeySDTNIKRJGSLVBY-UHFFFAOYSA-N
MW373.47 g/mol
LogP4.30
Rot. Bonds6

About 3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,1-dioxo-1,3-benzothiazol-2-one

3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,1-dioxo-1,3-benzothiazol-2-one (PubChem CID 18884389) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is 3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,1-dioxo-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,1-dioxo-1,3-benzothiazol-2-one
PubChem CID18884389
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,1-dioxo-1,3-benzothiazol-2-one
SMILESCc1ccc(C(C)C)c(OCCCN2C(=O)S(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C20H23NO4S/c1-14(2)16-10-9-15(3)13-18(16)25-12-6-11-21-17-7-4-5-8-19(17)26(23,24)20(21)22/h4-5,7-10,13-14H,6,11-12H2,1-3H3
InChIKeySDTNIKRJGSLVBY-UHFFFAOYSA-N
XLogP4.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 54.30
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

(3R)-3-hydroxy-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one
CID 7444599
3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzothiazol-2-one
CID 18823328
(3R)-3-methyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one
CID 39115758
N-[(3S)-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-2-oxo-3H-indol-3-yl]acetamide
CID 7447214
1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazine
CID 3398296
4-(5-methyl-2-propan-2-ylphenoxy)butan-2-amine
CID 43118963
1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-2-phenylbenzimidazole
CID 18879096
1-benzyl-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperazine;oxalic acid
CID 2924395
(3R)-3-methyl-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidine
CID 2297150
1-(2-bromophenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003332
2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 681895
(1S)-1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethanol
CID 92716850

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,1-dioxo-1,3-benzothiazol-2-one?
The IUPAC name of 3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,1-dioxo-1,3-benzothiazol-2-one (CID 18884389) is 3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,1-dioxo-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,1-dioxo-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,1-dioxo-1,3-benzothiazol-2-one is Cc1ccc(C(C)C)c(OCCCN2C(=O)S(=O)(=O)c3ccccc32)c1.
What is the InChIKey of 3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,1-dioxo-1,3-benzothiazol-2-one?
The InChIKey is SDTNIKRJGSLVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-14(2)16-10-9-15(3)13-18(16)25-12-6-11-21-17-7-4-5-8-19(17)26(23,24)20(21)22/h4-5,7-10,13-14H,6,11-12H2,1-3H3.
What are the key properties of 3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,1-dioxo-1,3-benzothiazol-2-one?
3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,1-dioxo-1,3-benzothiazol-2-one has a molecular weight of 373.47 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,1-dioxo-1,3-benzothiazol-2-one is sourced from PubChem (CID 18884389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).