naphthalen-1-yl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

C20H13NO2S — CID 16548697

IUPACnaphthalen-1-yl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1nc2ccccc2s1)Oc1cccc2ccccc12
InChIInChI=1S/C20H13NO2S/c22-20(13-12-19-21-16-9-3-4-11-18(16)24-19)23-17-10-5-7-14-6-1-2-8-15(14)17/h1-13H/b13-12+
InChIKeyLIHVRGHXCOFLFZ-OUKQBFOZSA-N
MW331.40 g/mol
LogP5.07
Rot. Bonds3

About naphthalen-1-yl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

naphthalen-1-yl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (PubChem CID 16548697) has the molecular formula C20H13NO2S and a molecular weight of 331.40 g/mol. Its IUPAC name is naphthalen-1-yl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Namenaphthalen-1-yl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
PubChem CID16548697
Molecular FormulaC20H13NO2S
Molecular Weight331.40 g/mol
Exact Mass331.07
IUPAC Namenaphthalen-1-yl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1nc2ccccc2s1)Oc1cccc2ccccc12
InChIInChI=1S/C20H13NO2S/c22-20(13-12-19-21-16-9-3-4-11-18(16)24-19)23-17-10-5-7-14-6-1-2-8-15(14)17/h1-13H/b13-12+
InChIKeyLIHVRGHXCOFLFZ-OUKQBFOZSA-N
XLogP5.07
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.40
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze naphthalen-1-yl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate 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

(2-ethoxyphenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 55331940
(2-methylquinolin-8-yl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8898926
(4-bromo-2-fluorophenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 16551435
naphthalen-1-yl 3-phenylprop-2-enoate
CID 788595
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8848194
[2-(carbamoylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 3978990
1,3-benzodioxol-5-yl 3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 4826534
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907415
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907663
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 71953152
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527372
(4,5-dimethoxy-2-methylphenyl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907461

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The IUPAC name of naphthalen-1-yl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (CID 16548697) is naphthalen-1-yl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.
What is the SMILES notation for naphthalen-1-yl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The canonical SMILES for naphthalen-1-yl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is O=C(/C=C/c1nc2ccccc2s1)Oc1cccc2ccccc12.
What is the InChIKey of naphthalen-1-yl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The InChIKey is LIHVRGHXCOFLFZ-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H13NO2S/c22-20(13-12-19-21-16-9-3-4-11-18(16)24-19)23-17-10-5-7-14-6-1-2-8-15(14)17/h1-13H/b13-12+.
What are the key properties of naphthalen-1-yl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
naphthalen-1-yl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate has a molecular weight of 331.40 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 16548697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).