2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1,2-benzothiazol-3-one

C18H15NO4S — CID 66664459

IUPAC2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1,2-benzothiazol-3-one
SMILESCOc1ccc(/C=C/C(=O)n2sc3ccccc3c2=O)cc1OC
InChIInChI=1S/C18H15NO4S/c1-22-14-9-7-12(11-15(14)23-2)8-10-17(20)19-18(21)13-5-3-4-6-16(13)24-19/h3-11H,1-2H3/b10-8+
InChIKeyNPQPTRNYWLVEGW-CSKARUKUSA-N
MW341.39 g/mol
LogP3.43
Rot. Bonds4

About 2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1,2-benzothiazol-3-one

2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1,2-benzothiazol-3-one (PubChem CID 66664459) has the molecular formula C18H15NO4S and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1,2-benzothiazol-3-one
PubChem CID66664459
Molecular FormulaC18H15NO4S
Molecular Weight341.39 g/mol
Exact Mass341.07
IUPAC Name2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1,2-benzothiazol-3-one
SMILESCOc1ccc(/C=C/C(=O)n2sc3ccccc3c2=O)cc1OC
InChIInChI=1S/C18H15NO4S/c1-22-14-9-7-12(11-15(14)23-2)8-10-17(20)19-18(21)13-5-3-4-6-16(13)24-19/h3-11H,1-2H3/b10-8+
InChIKeyNPQPTRNYWLVEGW-CSKARUKUSA-N
XLogP3.43
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-3-phenylprop-2-enoyl]-1,2-benzothiazol-3-one
CID 640882
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-2-one
CID 765144
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
(1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 98046576
3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-ethyl-4-hydroxyquinolin-2-one
CID 72545564
4-(3,4-dimethoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one
CID 4121786
(E)-1-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8833056
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27492554
(E)-3-(3,4-dimethoxyphenyl)-1-(2,4-dimethylimidazol-1-yl)prop-2-en-1-one
CID 5290739

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1,2-benzothiazol-3-one (CID 66664459) is 2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1,2-benzothiazol-3-one is COc1ccc(/C=C/C(=O)n2sc3ccccc3c2=O)cc1OC.
What is the InChIKey of 2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1,2-benzothiazol-3-one?
The InChIKey is NPQPTRNYWLVEGW-CSKARUKUSA-N. The full InChI is InChI=1S/C18H15NO4S/c1-22-14-9-7-12(11-15(14)23-2)8-10-17(20)19-18(21)13-5-3-4-6-16(13)24-19/h3-11H,1-2H3/b10-8+.
What are the key properties of 2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1,2-benzothiazol-3-one?
2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1,2-benzothiazol-3-one has a molecular weight of 341.39 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 66664459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).