naphthalen-1-yl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate

C20H15NO3S — CID 18823346

IUPACnaphthalen-1-yl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate
SMILESO=C(CCn1c(=O)sc2ccccc21)Oc1cccc2ccccc12
InChIInChI=1S/C20H15NO3S/c22-19(24-17-10-5-7-14-6-1-2-8-15(14)17)12-13-21-16-9-3-4-11-18(16)25-20(21)23/h1-11H,12-13H2
InChIKeyHWNLUTRFGGKUFZ-UHFFFAOYSA-N
MW349.41 g/mol
LogP4.21
Rot. Bonds4

About naphthalen-1-yl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate

naphthalen-1-yl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate (PubChem CID 18823346) has the molecular formula C20H15NO3S and a molecular weight of 349.41 g/mol. Its IUPAC name is naphthalen-1-yl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate.

Molecular Properties

Compound Namenaphthalen-1-yl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate
PubChem CID18823346
Molecular FormulaC20H15NO3S
Molecular Weight349.41 g/mol
Exact Mass349.08
IUPAC Namenaphthalen-1-yl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate
SMILESO=C(CCn1c(=O)sc2ccccc21)Oc1cccc2ccccc12
InChIInChI=1S/C20H15NO3S/c22-19(24-17-10-5-7-14-6-1-2-8-15(14)17)12-13-21-16-9-3-4-11-18(16)25-20(21)23/h1-11H,12-13H2
InChIKeyHWNLUTRFGGKUFZ-UHFFFAOYSA-N
XLogP4.21
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-methylphenyl) 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate
CID 18823337
propyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate
CID 5073803
dinaphthalen-1-yl dodecanedioate
CID 14512922
naphthalen-1-yl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 18208366
1-O-methyl 4-O-naphthalen-1-yl butanedioate
CID 6611153
naphthalen-1-yl 3-morpholin-4-ylpropanoate
CID 68790783
N-(4-methoxyphenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
CID 767797
2-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]oxyethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 5159797
2-(2-oxo-1,3-benzothiazol-3-yl)ethanethiolate
CID 3924477
propan-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 648103
N-(3,3-diphenylpropyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
CID 7455270
3-[2-(2-methoxyphenoxy)ethyl]-1,3-benzothiazol-2-one
CID 656169

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate?
The IUPAC name of naphthalen-1-yl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate (CID 18823346) is naphthalen-1-yl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate.
What is the SMILES notation for naphthalen-1-yl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate?
The canonical SMILES for naphthalen-1-yl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate is O=C(CCn1c(=O)sc2ccccc21)Oc1cccc2ccccc12.
What is the InChIKey of naphthalen-1-yl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate?
The InChIKey is HWNLUTRFGGKUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO3S/c22-19(24-17-10-5-7-14-6-1-2-8-15(14)17)12-13-21-16-9-3-4-11-18(16)25-20(21)23/h1-11H,12-13H2.
What are the key properties of naphthalen-1-yl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate?
naphthalen-1-yl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate has a molecular weight of 349.41 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate is sourced from PubChem (CID 18823346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).