methyl (2E)-2-(3-propyl-1,3-benzothiazol-2-ylidene)acetate

C13H15NO2S — CID 177478626

IUPACmethyl (2E)-2-(3-propyl-1,3-benzothiazol-2-ylidene)acetate
SMILESCCCN1/C(=C\C(=O)OC)Sc2ccccc21
InChIInChI=1S/C13H15NO2S/c1-3-8-14-10-6-4-5-7-11(10)17-12(14)9-13(15)16-2/h4-7,9H,3,8H2,1-2H3/b12-9+
InChIKeyPCUJIMWIUOMKRI-FMIVXFBMSA-N
MW249.34 g/mol
LogP3.02
Rot. Bonds3

About methyl (2E)-2-(3-propyl-1,3-benzothiazol-2-ylidene)acetate

methyl (2E)-2-(3-propyl-1,3-benzothiazol-2-ylidene)acetate (PubChem CID 177478626) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is methyl (2E)-2-(3-propyl-1,3-benzothiazol-2-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2E)-2-(3-propyl-1,3-benzothiazol-2-ylidene)acetate
PubChem CID177478626
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Namemethyl (2E)-2-(3-propyl-1,3-benzothiazol-2-ylidene)acetate
SMILESCCCN1/C(=C\C(=O)OC)Sc2ccccc21
InChIInChI=1S/C13H15NO2S/c1-3-8-14-10-6-4-5-7-11(10)17-12(14)9-13(15)16-2/h4-7,9H,3,8H2,1-2H3/b12-9+
InChIKeyPCUJIMWIUOMKRI-FMIVXFBMSA-N
XLogP3.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1Z)-1-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]propan-2-one
CID 176995744
(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone
CID 2061022
(1Z)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 10039378
2,4,6-tris[(2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexane-1,3,5-trione
CID 102291930
1,3-bis(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 5197132
methyl 2-cyano-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enoate
CID 76662087
(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-propyl-1,3-benzothiazole iodide
CID 134124052
ethyl 3-phenothiazin-10-ylpropanoate
CID 20768351
(2Z)-1-(1-adamantyl)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethanone
CID 69167039
(2Z)-2-benzylidene-4-octadecyl-1,4-benzothiazin-3-one
CID 139050499
(1E)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 670432
2-(3-ethyl-1,3-benzothiazol-2-ylidene)-N-phenylethanethioamide
CID 703550

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(3-propyl-1,3-benzothiazol-2-ylidene)acetate?
The IUPAC name of methyl (2E)-2-(3-propyl-1,3-benzothiazol-2-ylidene)acetate (CID 177478626) is methyl (2E)-2-(3-propyl-1,3-benzothiazol-2-ylidene)acetate.
What is the SMILES notation for methyl (2E)-2-(3-propyl-1,3-benzothiazol-2-ylidene)acetate?
The canonical SMILES for methyl (2E)-2-(3-propyl-1,3-benzothiazol-2-ylidene)acetate is CCCN1/C(=C\C(=O)OC)Sc2ccccc21.
What is the InChIKey of methyl (2E)-2-(3-propyl-1,3-benzothiazol-2-ylidene)acetate?
The InChIKey is PCUJIMWIUOMKRI-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-3-8-14-10-6-4-5-7-11(10)17-12(14)9-13(15)16-2/h4-7,9H,3,8H2,1-2H3/b12-9+.
What are the key properties of methyl (2E)-2-(3-propyl-1,3-benzothiazol-2-ylidene)acetate?
methyl (2E)-2-(3-propyl-1,3-benzothiazol-2-ylidene)acetate has a molecular weight of 249.34 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(3-propyl-1,3-benzothiazol-2-ylidene)acetate is sourced from PubChem (CID 177478626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).